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_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.600 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.644 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.689 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.733 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.778 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.822 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.867 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.911 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 = 0.956 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_rest_4-7b0e239d/inputs/seq.fa: 2 curr_seq: _CGCGCAAAACGCGC_ curr_seq: _GCGCGCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAACGCGC chainId: B, chainSeq: GCGCGCCCCGCGCG 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((....(((((_ chain: 2: _)))))....)))))_ nucl1: 13, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 12, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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 .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: 0.600000 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.644444 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 0.688889 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 0.733333 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 0.777778 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 0.822222 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 0.866667 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 0.911111 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 0.955556 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 167.800498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 167.800498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.714601 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 193.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.600000 Total energy: -74.302884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.302884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.039130 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.258 local terms energy: -85.655694 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 83.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.644444 Total energy: -79.676064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.676064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.524198 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.129 local terms energy: -94.568300 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 93.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 0.688889 Total energy: -89.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.654118 (E_RNA) where: Base-Base interactions energy: -75.431 where: short stacking energy: -68.185 Base-Backbone interact. energy: 0.653 local terms energy: -91.939542 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 76.979 (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: 4 ===================================== Write number: 2 Temperature: 0.733333 Total energy: -88.991876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.991876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.111101 (E_RNA) where: Base-Base interactions energy: -82.788 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.074 local terms energy: -91.249610 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 85.119 (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: 5 ===================================== Write number: 2 Temperature: 0.777778 Total energy: -67.722697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.722697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.215914 (E_RNA) where: Base-Base interactions energy: -76.639 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.037 local terms energy: -84.539708 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 93.493 (S_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: 2 Temperature: 0.822222 Total energy: -52.040825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.040825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.320480 (E_RNA) where: Base-Base interactions energy: -69.454 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.157 local terms energy: -75.709401 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 93.280 (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: 7 ===================================== Write number: 2 Temperature: 0.866667 Total energy: -102.576578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.576578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.197453 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -65.760 Base-Backbone interact. energy: 2.006 local terms energy: -85.958648 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 49.621 (S_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: 0.911111 Total energy: -75.953275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.953275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.544880 (E_RNA) where: Base-Base interactions energy: -61.942 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.207 local terms energy: -75.507573 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 61.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 0.955556 Total energy: -52.049454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.049454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.135192 (E_RNA) where: Base-Base interactions energy: -62.850 where: short stacking energy: -53.097 Base-Backbone interact. energy: 0.782 local terms energy: -73.912961 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 82.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -67.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.283697 (E_RNA) where: Base-Base interactions energy: -49.702 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.121 local terms energy: -73.461131 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 56.269 (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: 1 ===================================== Write number: 3 Temperature: 0.600000 Total energy: -111.833796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.833796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.235941 (E_RNA) where: Base-Base interactions energy: -88.824 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.547 local terms energy: -85.972286 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 63.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.644444 Total energy: -118.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.597973 (E_RNA) where: Base-Base interactions energy: -86.837 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.070 local terms energy: -85.690252 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 53.942 (S_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: 3 Temperature: 0.688889 Total energy: -114.027412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.027412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.331619 (E_RNA) where: Base-Base interactions energy: -85.153 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.072 local terms energy: -93.999097 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 63.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 0.733333 Total energy: -119.277554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.277554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.572630 (E_RNA) where: Base-Base interactions energy: -73.052 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.104 local terms energy: -81.979477 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 35.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 0.777778 Total energy: -132.780333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.780333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.045149 (E_RNA) where: Base-Base interactions energy: -97.823 where: short stacking energy: -73.795 Base-Backbone interact. energy: -0.143 local terms energy: -89.078830 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 54.265 (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: 7 ===================================== Write number: 3 Temperature: 0.822222 Total energy: -145.941347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.941347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.017040 (E_RNA) where: Base-Base interactions energy: -102.035 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.013 local terms energy: -74.363913 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 25.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 0.866667 Total energy: -98.369991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.369991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.642579 (E_RNA) where: Base-Base interactions energy: -74.162 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.289 local terms energy: -84.277911 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 58.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 0.911111 Total energy: -139.259106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.259106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.940654 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -47.775 Base-Backbone interact. energy: 0.067 local terms energy: -82.825275 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 11.682 (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: 9 ===================================== Write number: 3 Temperature: 0.955556 Total energy: -86.529401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.529401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.328758 (E_RNA) where: Base-Base interactions energy: -48.409 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.310 local terms energy: -80.586500 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 40.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -108.296973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.296973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.309832 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -35.212 Base-Backbone interact. energy: -0.165 local terms energy: -79.825695 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 20.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.600000 Total energy: -156.028001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.028001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.017146 (E_RNA) where: Base-Base interactions energy: -99.796 where: short stacking energy: -70.029 Base-Backbone interact. energy: -0.504 local terms energy: -94.049089 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 37.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.644444 Total energy: -145.932665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.932665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.518127 (E_RNA) where: Base-Base interactions energy: -115.293 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.391 local terms energy: -88.833787 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 58.585 (S_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: 4 Temperature: 0.688889 Total energy: -166.526340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.526340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.254838 (E_RNA) where: Base-Base interactions energy: -90.714 where: short stacking energy: -63.870 Base-Backbone interact. energy: -1.212 local terms energy: -91.328457 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 16.728 (S_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: 4 Temperature: 0.733333 Total energy: -137.673909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.673909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.541002 (E_RNA) where: Base-Base interactions energy: -92.555 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.549 local terms energy: -90.619710 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 45.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 0.777778 Total energy: -199.537606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.537606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.538869 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -69.914 Base-Backbone interact. energy: -0.005 local terms energy: -83.524138 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 19.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 0.822222 Total energy: -143.942430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.942430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.313120 (E_RNA) where: Base-Base interactions energy: -103.154 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.234 local terms energy: -88.925084 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 48.371 (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: 8 ===================================== Write number: 4 Temperature: 0.866667 Total energy: -173.061847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.061847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.886381 (E_RNA) where: Base-Base interactions energy: -105.672 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.367 local terms energy: -81.803756 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 0.911111 Total energy: -130.375527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.375527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.570464 (E_RNA) where: Base-Base interactions energy: -80.551 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.212 local terms energy: -84.710525 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 32.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 0.955556 Total energy: -169.960190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.960190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.402734 (E_RNA) where: Base-Base interactions energy: -116.231 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.395 local terms energy: -74.584667 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 17.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -109.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.072475 (E_RNA) where: Base-Base interactions energy: -76.879 where: short stacking energy: -55.883 Base-Backbone interact. energy: 2.457 local terms energy: -75.825992 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 39.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.600000 Total energy: -163.234426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.234426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.266507 (E_RNA) where: Base-Base interactions energy: -102.870 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.276 local terms energy: -89.895755 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 28.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.644444 Total energy: -188.561959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.561959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.226507 (E_RNA) where: Base-Base interactions energy: -105.794 where: short stacking energy: -71.418 Base-Backbone interact. energy: -1.246 local terms energy: -89.791639 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 0.688889 Total energy: -164.703580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.515003 (E_RNA) where: Base-Base interactions energy: -119.492 where: short stacking energy: -76.288 Base-Backbone interact. energy: -0.129 local terms energy: -93.160938 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 47.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 0.733333 Total energy: -222.017964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.017964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.714783 (E_RNA) where: Base-Base interactions energy: -155.464 where: short stacking energy: -73.696 Base-Backbone interact. energy: 0.040 local terms energy: -83.183046 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 0.777778 Total energy: -160.608739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.608739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.053106 (E_RNA) where: Base-Base interactions energy: -93.476 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.084 local terms energy: -89.630081 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 21.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 0.822222 Total energy: -187.337186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.337186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.493711 (E_RNA) where: Base-Base interactions energy: -115.376 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.641 local terms energy: -81.476799 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 10.157 (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: 5 Temperature: 0.866667 Total energy: -140.914147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.914147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.804025 (E_RNA) where: Base-Base interactions energy: -97.384 where: short stacking energy: -59.509 Base-Backbone interact. energy: -0.469 local terms energy: -84.951416 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 41.890 (S_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: 5 Temperature: 0.911111 Total energy: -187.528437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.528437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143852 (E_RNA) where: Base-Base interactions energy: -138.645 where: short stacking energy: -67.966 Base-Backbone interact. energy: 0.119 local terms energy: -72.982639 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 21.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 0.955556 Total energy: -147.320096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.320096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.421527 (E_RNA) where: Base-Base interactions energy: -100.182 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.124 local terms energy: -74.115312 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 27.101 (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: 9 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -154.564899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.564899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.422407 (E_RNA) where: Base-Base interactions energy: -96.713 where: short stacking energy: -52.904 Base-Backbone interact. energy: -0.903 local terms energy: -72.806533 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 15.858 (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: 4 ===================================== Write number: 6 Temperature: 0.600000 Total energy: -204.327445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.327445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221820 (E_RNA) where: Base-Base interactions energy: -120.510 where: short stacking energy: -70.963 Base-Backbone interact. energy: -1.505 local terms energy: -89.703672 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.644444 Total energy: -182.209517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.911744 (E_RNA) where: Base-Base interactions energy: -109.058 where: short stacking energy: -73.882 Base-Backbone interact. energy: 0.911 local terms energy: -97.914771 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 22.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 0.688889 Total energy: -226.700562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.700562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.629890 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.096 local terms energy: -79.715905 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 0.733333 Total energy: -164.531786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.531786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.248859 (E_RNA) where: Base-Base interactions energy: -118.241 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.113 local terms energy: -89.895241 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 43.717 (S_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: 6 Temperature: 0.777778 Total energy: -193.888790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.888790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.126865 (E_RNA) where: Base-Base interactions energy: -123.657 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.251 local terms energy: -82.218855 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 12.238 (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: 2 ===================================== Write number: 6 Temperature: 0.822222 Total energy: -167.178468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.178468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.313680 (E_RNA) where: Base-Base interactions energy: -104.535 where: short stacking energy: -59.224 Base-Backbone interact. energy: -0.053 local terms energy: -77.395262 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 14.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 0.866667 Total energy: -176.152566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.152566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.060858 (E_RNA) where: Base-Base interactions energy: -118.729 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.654 local terms energy: -76.925201 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 17.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 0.911111 Total energy: -147.905161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.905161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.259440 (E_RNA) where: Base-Base interactions energy: -91.956 where: short stacking energy: -59.124 Base-Backbone interact. energy: 0.107 local terms energy: -91.409736 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 35.354 (S_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: 6 Temperature: 0.955556 Total energy: -193.683248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.683248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649903 (E_RNA) where: Base-Base interactions energy: -133.903 where: short stacking energy: -56.234 Base-Backbone interact. energy: -0.449 local terms energy: -71.870128 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 10.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -145.785705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.371447 (E_RNA) where: Base-Base interactions energy: -86.133 where: short stacking energy: -33.657 Base-Backbone interact. energy: -0.122 local terms energy: -72.116280 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -9.901 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: 4 ===================================== Write number: 7 Temperature: 0.600000 Total energy: -207.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.134550 (E_RNA) where: Base-Base interactions energy: -117.936 where: short stacking energy: -70.369 Base-Backbone interact. energy: -1.326 local terms energy: -94.209120 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.644444 Total energy: -237.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.672310 (E_RNA) where: Base-Base interactions energy: -164.759 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.168 local terms energy: -90.976139 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 15.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 0.688889 Total energy: -185.875094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.875094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256775 (E_RNA) where: Base-Base interactions energy: -114.514 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.342 local terms energy: -91.643206 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 19.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 0.733333 Total energy: -209.349600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.349600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868553 (E_RNA) where: Base-Base interactions energy: -136.943 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.112 local terms energy: -79.812741 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 7.519 (S_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: 7 Temperature: 0.777778 Total energy: -166.748880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.748880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.839482 (E_RNA) where: Base-Base interactions energy: -122.632 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.188 local terms energy: -85.119656 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 41.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 0.822222 Total energy: -200.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.259459 (E_RNA) where: Base-Base interactions energy: -138.945 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.269 local terms energy: -76.695253 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 13.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 0.866667 Total energy: -171.494363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.494363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.513657 (E_RNA) where: Base-Base interactions energy: -105.978 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.130 local terms energy: -80.974812 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 13.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 0.911111 Total energy: -212.530720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411068 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.137 local terms energy: -82.548973 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 0.955556 Total energy: -175.914020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.914020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.241566 (E_RNA) where: Base-Base interactions energy: -110.753 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.195 local terms energy: -78.293623 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 13.328 (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: 7 Temperature: 1.000000 Total energy: -164.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.137161 (E_RNA) where: Base-Base interactions energy: -96.405 where: short stacking energy: -44.304 Base-Backbone interact. energy: 0.625 local terms energy: -75.515232 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.600000 Total energy: -255.467074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.467074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.709374 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.179 local terms energy: -97.520134 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 9.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.644444 Total energy: -206.996588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.961097 (E_RNA) where: Base-Base interactions energy: -121.173 where: short stacking energy: -70.246 Base-Backbone interact. energy: -0.920 local terms energy: -89.317232 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 3.965 (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: 8 Temperature: 0.688889 Total energy: -219.285912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.285912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.865706 (E_RNA) where: Base-Base interactions energy: -140.908 where: short stacking energy: -70.195 Base-Backbone interact. energy: -0.012 local terms energy: -86.518684 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 7.580 (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: 3 ===================================== Write number: 8 Temperature: 0.733333 Total energy: -195.982921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.982921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.274780 (E_RNA) where: Base-Base interactions energy: -123.771 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.089 local terms energy: -91.437471 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 16.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 0.777778 Total energy: -206.992935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.992935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.946144 (E_RNA) where: Base-Base interactions energy: -136.701 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.312 local terms energy: -87.201391 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 12.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 0.822222 Total energy: -161.024368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.024368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.043368 (E_RNA) where: Base-Base interactions energy: -107.911 where: short stacking energy: -65.470 Base-Backbone interact. energy: 0.786 local terms energy: -91.484393 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 37.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 0.866667 Total energy: -255.526346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.526346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.289523 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -75.015 Base-Backbone interact. energy: 0.602 local terms energy: -81.654823 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 0.911111 Total energy: -161.890695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.890695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.912447 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -53.455 Base-Backbone interact. energy: -0.156 local terms energy: -64.364548 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 0.955556 Total energy: -185.163436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.163436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.542244 (E_RNA) where: Base-Base interactions energy: -118.036 where: short stacking energy: -54.640 Base-Backbone interact. energy: 0.897 local terms energy: -78.403073 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 10.379 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -161.425547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.425547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.856512 (E_RNA) where: Base-Base interactions energy: -99.832 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.234 local terms energy: -69.503684 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.600000 Total energy: -261.208352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.208352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.809894 (E_RNA) where: Base-Base interactions energy: -183.715 where: short stacking energy: -82.784 Base-Backbone interact. energy: -0.298 local terms energy: -85.058893 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.644444 Total energy: -231.622044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.622044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.521271 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.032 local terms energy: -88.092575 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 0.688889 Total energy: -223.858424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.858424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.390416 (E_RNA) where: Base-Base interactions energy: -139.041 where: short stacking energy: -70.926 Base-Backbone interact. energy: -1.780 local terms energy: -88.549368 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 0.733333 Total energy: -208.567720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.963568 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -77.685 Base-Backbone interact. energy: 1.091 local terms energy: -86.678807 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 15.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 0.777778 Total energy: -210.516372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.516372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.594477 (E_RNA) where: Base-Base interactions energy: -154.118 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.263 local terms energy: -75.413249 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 0.822222 Total energy: -264.167644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.167644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.818156 (E_RNA) where: Base-Base interactions energy: -185.711 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.100 local terms energy: -84.471664 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 0.866667 Total energy: -160.458787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.458787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.335865 (E_RNA) where: Base-Base interactions energy: -103.836 where: short stacking energy: -61.172 Base-Backbone interact. energy: -0.606 local terms energy: -79.447523 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 22.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 0.911111 Total energy: -184.551413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.551413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.951540 (E_RNA) where: Base-Base interactions energy: -120.452 where: short stacking energy: -54.293 Base-Backbone interact. energy: 0.657 local terms energy: -74.156593 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 9.400 (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: 2 ===================================== Write number: 9 Temperature: 0.955556 Total energy: -172.353986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.353986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.205847 (E_RNA) where: Base-Base interactions energy: -106.874 where: short stacking energy: -59.222 Base-Backbone interact. energy: -0.159 local terms energy: -75.870498 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -171.763485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.763485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.942983 (E_RNA) where: Base-Base interactions energy: -101.449 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.050 local terms energy: -76.007432 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.600000 Total energy: -285.961388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.961388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.983787 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.042 local terms energy: -95.309873 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.644444 Total energy: -228.429731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.429731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.339966 (E_RNA) where: Base-Base interactions energy: -154.854 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.059 local terms energy: -79.183937 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 0.688889 Total energy: -220.219996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.219996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.531034 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.176 local terms energy: -84.760501 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 0.733333 Total energy: -205.104674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.104674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.870519 (E_RNA) where: Base-Base interactions energy: -132.674 where: short stacking energy: -68.901 Base-Backbone interact. energy: -0.016 local terms energy: -88.588081 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 0.777778 Total energy: -277.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.584888 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.050 local terms energy: -91.413368 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 9.729 (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: 10 Temperature: 0.822222 Total energy: -213.330320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.330320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781054 (E_RNA) where: Base-Base interactions energy: -149.069 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.154 local terms energy: -79.808636 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 0.866667 Total energy: -185.056474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.056474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.808515 (E_RNA) where: Base-Base interactions energy: -123.853 where: short stacking energy: -46.356 Base-Backbone interact. energy: -1.271 local terms energy: -68.685436 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 8.752 (S_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: 10 Temperature: 0.911111 Total energy: -162.195119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.195119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.945328 (E_RNA) where: Base-Base interactions energy: -101.342 where: short stacking energy: -56.898 Base-Backbone interact. energy: 0.241 local terms energy: -80.671353 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 18.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 0.955556 Total energy: -183.774429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.774429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.729944 (E_RNA) where: Base-Base interactions energy: -120.701 where: short stacking energy: -53.620 Base-Backbone interact. energy: 0.233 local terms energy: -71.670291 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -174.139482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.139482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.537272 (E_RNA) where: Base-Base interactions energy: -109.694 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.188 local terms energy: -70.932508 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.600000 Total energy: -295.011827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.011827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.573788 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -96.054 Base-Backbone interact. energy: -0.219 local terms energy: -96.892787 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.644444 Total energy: -248.513033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.377137 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -62.387 Base-Backbone interact. energy: -0.122 local terms energy: -89.599482 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 0.688889 Total energy: -230.804653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.804653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.321836 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.005 local terms energy: -77.388561 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 0.733333 Total energy: -292.940754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.940754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.064931 (E_RNA) where: Base-Base interactions energy: -209.664 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.210 local terms energy: -92.472964 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 0.777778 Total energy: -201.393681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.393681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.875587 (E_RNA) where: Base-Base interactions energy: -133.969 where: short stacking energy: -74.865 Base-Backbone interact. energy: -0.007 local terms energy: -83.130149 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 13.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 0.822222 Total energy: -188.452434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.452434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.462089 (E_RNA) where: Base-Base interactions energy: -129.119 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.354 local terms energy: -69.594795 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 0.866667 Total energy: -223.893975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.893975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.179384 (E_RNA) where: Base-Base interactions energy: -159.143 where: short stacking energy: -65.488 Base-Backbone interact. energy: -0.267 local terms energy: -74.719401 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 0.911111 Total energy: -220.112275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.112275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.547328 (E_RNA) where: Base-Base interactions energy: -153.997 where: short stacking energy: -62.732 Base-Backbone interact. energy: -0.007 local terms energy: -71.330793 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 0.955556 Total energy: -193.071631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.071631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.502554 (E_RNA) where: Base-Base interactions energy: -130.535 where: short stacking energy: -55.533 Base-Backbone interact. energy: -0.492 local terms energy: -73.855828 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -176.510264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.510264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.068606 (E_RNA) where: Base-Base interactions energy: -113.604 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.101 local terms energy: -69.362729 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -10.936 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.600000 Total energy: -305.529676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.046102 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -97.779 Base-Backbone interact. energy: -1.857 local terms energy: -97.723450 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.644444 Total energy: -253.595269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.595269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.715155 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -62.593 Base-Backbone interact. energy: -0.126 local terms energy: -86.265139 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 0.688889 Total energy: -292.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.929794 (E_RNA) where: Base-Base interactions energy: -204.938 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.573 local terms energy: -96.419328 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 9.725 (S_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: 12 Temperature: 0.733333 Total energy: -229.007228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.742956 (E_RNA) where: Base-Base interactions energy: -145.933 where: short stacking energy: -67.359 Base-Backbone interact. energy: -0.012 local terms energy: -86.966888 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 0.777778 Total energy: -190.883785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.883785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.652070 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.673 local terms energy: -66.806501 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 0.822222 Total energy: -207.842273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.842273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.378759 (E_RNA) where: Base-Base interactions energy: -132.040 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.001 local terms energy: -92.338645 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 16.536 (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: 10 ===================================== Write number: 12 Temperature: 0.866667 Total energy: -223.634110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.634110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.015233 (E_RNA) where: Base-Base interactions energy: -156.032 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.424 local terms energy: -77.509343 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 0.911111 Total energy: -232.387670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.387670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.600064 (E_RNA) where: Base-Base interactions energy: -162.385 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.256 local terms energy: -75.009958 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 0.955556 Total energy: -202.139955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.163733 (E_RNA) where: Base-Base interactions energy: -136.435 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.189 local terms energy: -78.351190 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -208.263282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.263282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.841765 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.028 local terms energy: -63.605133 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.600000 Total energy: -303.465545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.465545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265021 (E_RNA) where: Base-Base interactions energy: -215.404 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.949 local terms energy: -92.912170 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 5.799 (S_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: 13 Temperature: 0.644444 Total energy: -305.951537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.951537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.673336 (E_RNA) where: Base-Base interactions energy: -212.039 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.313 local terms energy: -103.321109 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 9.722 (S_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: 13 Temperature: 0.688889 Total energy: -248.537743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.537743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.801371 (E_RNA) where: Base-Base interactions energy: -159.754 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.320 local terms energy: -92.668413 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 0.733333 Total energy: -227.631927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.631927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.615154 (E_RNA) where: Base-Base interactions energy: -146.871 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.181 local terms energy: -84.563055 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 3.983 (S_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: 13 Temperature: 0.777778 Total energy: -205.101202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.101202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.920855 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.431 local terms energy: -79.966544 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 8.820 (S_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: 13 Temperature: 0.822222 Total energy: -227.648581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.648581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.718168 (E_RNA) where: Base-Base interactions energy: -163.473 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.309 local terms energy: -72.846799 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 0.866667 Total energy: -194.055865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.323425 (E_RNA) where: Base-Base interactions energy: -126.903 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.003 local terms energy: -83.146814 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 15.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 0.911111 Total energy: -217.773137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141566 (E_RNA) where: Base-Base interactions energy: -144.898 where: short stacking energy: -66.016 Base-Backbone interact. energy: -0.253 local terms energy: -83.252243 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 10.368 (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: 2 ===================================== Write number: 13 Temperature: 0.955556 Total energy: -224.366200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.366200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.721087 (E_RNA) where: Base-Base interactions energy: -158.086 where: short stacking energy: -70.108 Base-Backbone interact. energy: 1.317 local terms energy: -74.529738 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -209.928472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.171353 (E_RNA) where: Base-Base interactions energy: -140.274 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.256 local terms energy: -75.260024 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.600000 Total energy: -314.417877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.144445 (E_RNA) where: Base-Base interactions energy: -215.644 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.091 local terms energy: -108.409724 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 9.727 (S_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: 14 Temperature: 0.644444 Total energy: -302.485720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.485720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.810213 (E_RNA) where: Base-Base interactions energy: -213.580 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.133 local terms energy: -94.434593 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 0.688889 Total energy: -239.929996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.929996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.759672 (E_RNA) where: Base-Base interactions energy: -162.764 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.167 local terms energy: -80.829191 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 3.830 (S_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: 14 Temperature: 0.733333 Total energy: -252.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.480971 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.142 local terms energy: -87.072326 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 0.777778 Total energy: -242.166878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.166878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.042221 (E_RNA) where: Base-Base interactions energy: -170.868 where: short stacking energy: -66.330 Base-Backbone interact. energy: 0.324 local terms energy: -79.393709 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 0.822222 Total energy: -194.435477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.435477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786529 (E_RNA) where: Base-Base interactions energy: -123.582 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.325 local terms energy: -79.212444 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 0.866667 Total energy: -212.998010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.443557 (E_RNA) where: Base-Base interactions energy: -142.323 where: short stacking energy: -58.892 Base-Backbone interact. energy: -0.112 local terms energy: -80.099977 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 0.911111 Total energy: -188.013828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.013828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.105950 (E_RNA) where: Base-Base interactions energy: -119.743 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.541 local terms energy: -80.128626 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 0.955556 Total energy: -243.325834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.325834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.477451 (E_RNA) where: Base-Base interactions energy: -169.764 where: short stacking energy: -65.077 Base-Backbone interact. energy: -0.199 local terms energy: -77.609944 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 4.152 (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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -201.037768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.885077 (E_RNA) where: Base-Base interactions energy: -135.322 where: short stacking energy: -61.603 Base-Backbone interact. energy: -0.261 local terms energy: -70.433520 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.600000 Total energy: -301.276507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.865859 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.044 local terms energy: -101.168101 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 9.589 (S_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: 15 Temperature: 0.644444 Total energy: -292.025885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.025885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.607029 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.066 local terms energy: -97.832615 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 6.581 (S_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: 15 Temperature: 0.688889 Total energy: -244.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.546191 (E_RNA) where: Base-Base interactions energy: -158.795 where: short stacking energy: -73.431 Base-Backbone interact. energy: 0.735 local terms energy: -90.486477 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -9.328 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 0.733333 Total energy: -259.176474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.176474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.742873 (E_RNA) where: Base-Base interactions energy: -168.756 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.159 local terms energy: -92.339760 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 0.777778 Total energy: -243.480373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.876885 (E_RNA) where: Base-Base interactions energy: -171.490 where: short stacking energy: -72.617 Base-Backbone interact. energy: 0.035 local terms energy: -78.427322 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 0.822222 Total energy: -235.456264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.456264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.244257 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.702 local terms energy: -83.956199 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 9.788 (S_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: 0.866667 Total energy: -198.622477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.622477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.051219 (E_RNA) where: Base-Base interactions energy: -129.574 where: short stacking energy: -56.246 Base-Backbone interact. energy: -0.554 local terms energy: -74.185452 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 0.911111 Total energy: -235.706471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.706471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.224324 (E_RNA) where: Base-Base interactions energy: -167.283 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.196 local terms energy: -71.410216 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 0.955556 Total energy: -190.686668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.686668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.908199 (E_RNA) where: Base-Base interactions energy: -123.776 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.002 local terms energy: -81.715804 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 14.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -227.784496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.784496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.645785 (E_RNA) where: Base-Base interactions energy: -150.816 where: short stacking energy: -71.214 Base-Backbone interact. energy: -0.169 local terms energy: -79.880833 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.600000 Total energy: -308.239691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.239691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.188473 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.086 local terms energy: -98.368862 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.644444 Total energy: -302.552746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.552746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.136476 (E_RNA) where: Base-Base interactions energy: -205.437 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.017 local terms energy: -107.176901 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 0.688889 Total energy: -254.246181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.394315 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.120 local terms energy: -89.642152 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 0.733333 Total energy: -230.818121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.818121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.399504 (E_RNA) where: Base-Base interactions energy: -150.528 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.069 local terms energy: -84.976808 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 0.777778 Total energy: -250.836214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.836214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.948063 (E_RNA) where: Base-Base interactions energy: -169.777 where: short stacking energy: -69.760 Base-Backbone interact. energy: 0.046 local terms energy: -86.970690 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 5.112 (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: 1 ===================================== Write number: 16 Temperature: 0.822222 Total energy: -230.623652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.623652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.680089 (E_RNA) where: Base-Base interactions energy: -158.805 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.445 local terms energy: -79.430131 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 8.056 (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: 2 ===================================== Write number: 16 Temperature: 0.866667 Total energy: -248.261992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.261992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.344451 (E_RNA) where: Base-Base interactions energy: -169.286 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.525 local terms energy: -82.158612 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 0.911111 Total energy: -199.254921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.254921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.534095 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.690 local terms energy: -73.140282 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 0.955556 Total energy: -236.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.339895 (E_RNA) where: Base-Base interactions energy: -161.701 where: short stacking energy: -66.122 Base-Backbone interact. energy: 0.026 local terms energy: -80.816981 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -180.109006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.109006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.513284 (E_RNA) where: Base-Base interactions energy: -126.507 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.031 local terms energy: -65.618925 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.600000 Total energy: -305.160118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.160118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.536791 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -99.505 Base-Backbone interact. energy: 0.026 local terms energy: -102.827041 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 7.377 (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: 9 ===================================== Write number: 17 Temperature: 0.644444 Total energy: -300.967009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.967009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.312496 (E_RNA) where: Base-Base interactions energy: -205.159 where: short stacking energy: -93.259 Base-Backbone interact. energy: -0.034 local terms energy: -104.513951 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 0.688889 Total energy: -249.063651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.063651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.001672 (E_RNA) where: Base-Base interactions energy: -170.037 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.113 local terms energy: -85.451000 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 0.733333 Total energy: -258.080730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.080730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.724618 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.223 local terms energy: -88.540928 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 0.777778 Total energy: -235.415371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721575 (E_RNA) where: Base-Base interactions energy: -159.614 where: short stacking energy: -71.146 Base-Backbone interact. energy: -0.011 local terms energy: -79.463244 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 0.822222 Total energy: -254.139558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.139558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.427573 (E_RNA) where: Base-Base interactions energy: -180.130 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.326 local terms energy: -77.050274 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 0.866667 Total energy: -230.214138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.247991 (E_RNA) where: Base-Base interactions energy: -152.000 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.106 local terms energy: -88.606260 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 0.911111 Total energy: -231.795351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.795351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.927248 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.299 local terms energy: -81.072480 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 0.955556 Total energy: -193.138686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.138686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.148510 (E_RNA) where: Base-Base interactions energy: -128.206 where: short stacking energy: -45.652 Base-Backbone interact. energy: 0.018 local terms energy: -72.105839 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -174.335416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.335416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.652283 (E_RNA) where: Base-Base interactions energy: -113.225 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.113 local terms energy: -69.871990 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.600000 Total energy: -309.180374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.180374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.900300 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.083 local terms energy: -108.068197 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 9.720 (S_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: 18 Temperature: 0.644444 Total energy: -299.899335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.899335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.157134 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -95.037 Base-Backbone interact. energy: -0.119 local terms energy: -97.509954 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 7.258 (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: 10 ===================================== Write number: 18 Temperature: 0.688889 Total energy: -261.528475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.528475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.081660 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.823 local terms energy: -80.551292 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 0.733333 Total energy: -250.595765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.595765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.219150 (E_RNA) where: Base-Base interactions energy: -170.701 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.161 local terms energy: -85.383387 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 0.777778 Total energy: -255.383874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.383874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532359 (E_RNA) where: Base-Base interactions energy: -174.661 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.169 local terms energy: -82.701960 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 2.148 (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: 18 Temperature: 0.822222 Total energy: -232.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.381746 (E_RNA) where: Base-Base interactions energy: -155.330 where: short stacking energy: -71.490 Base-Backbone interact. energy: 0.989 local terms energy: -83.232689 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 0.866667 Total energy: -230.615123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.615123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.511255 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -61.881 Base-Backbone interact. energy: -0.152 local terms energy: -89.324697 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 0.911111 Total energy: -231.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.638111 (E_RNA) where: Base-Base interactions energy: -160.694 where: short stacking energy: -68.799 Base-Backbone interact. energy: 1.521 local terms energy: -75.464743 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 3.638 (S_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: 18 Temperature: 0.955556 Total energy: -163.554133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.554133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.677493 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -46.573 Base-Backbone interact. energy: -0.079 local terms energy: -61.214600 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -192.256626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.256626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.813611 (E_RNA) where: Base-Base interactions energy: -134.494 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.447 local terms energy: -62.787858 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.600000 Total energy: -305.036249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.036249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.754862 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -90.556 Base-Backbone interact. energy: -0.103 local terms energy: -104.778469 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 9.719 (S_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: 19 Temperature: 0.644444 Total energy: -304.918761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.304336 (E_RNA) where: Base-Base interactions energy: -208.129 where: short stacking energy: -93.943 Base-Backbone interact. energy: 0.037 local terms energy: -103.212708 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -20.762 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 0.688889 Total energy: -266.775501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.775501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772850 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.335 local terms energy: -84.334934 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 0.733333 Total energy: -264.719458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.719458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.093839 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -69.018 Base-Backbone interact. energy: -0.352 local terms energy: -81.586070 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 0.777778 Total energy: -249.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.346890 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.092 local terms energy: -86.528973 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 0.822222 Total energy: -232.765408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.765408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.372594 (E_RNA) where: Base-Base interactions energy: -151.733 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.116 local terms energy: -92.800646 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 0.866667 Total energy: -226.075620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.075620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137303 (E_RNA) where: Base-Base interactions energy: -149.913 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.018 local terms energy: -79.206648 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 3.062 (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: 6 ===================================== Write number: 19 Temperature: 0.911111 Total energy: -228.637080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.829211 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.724 local terms energy: -79.867721 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 0.955556 Total energy: -193.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.838559 (E_RNA) where: Base-Base interactions energy: -121.445 where: short stacking energy: -61.389 Base-Backbone interact. energy: 0.492 local terms energy: -77.433209 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -186.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.587893 (E_RNA) where: Base-Base interactions energy: -134.089 where: short stacking energy: -56.369 Base-Backbone interact. energy: -0.121 local terms energy: -59.378364 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 7.114 (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: 7 ===================================== Write number: 20 Temperature: 0.600000 Total energy: -307.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342050 (E_RNA) where: Base-Base interactions energy: -214.161 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.468 local terms energy: -99.712890 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 6.669 (S_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: 20 Temperature: 0.644444 Total energy: -308.281070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390999 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.229 local terms energy: -96.516016 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 9.110 (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: 2 ===================================== Write number: 20 Temperature: 0.688889 Total energy: -274.292403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.292403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.240175 (E_RNA) where: Base-Base interactions energy: -194.072 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.507 local terms energy: -81.445662 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 0.733333 Total energy: -259.994585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.994585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.706599 (E_RNA) where: Base-Base interactions energy: -179.016 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.574 local terms energy: -86.389092 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 0.777778 Total energy: -235.213558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.758364 (E_RNA) where: Base-Base interactions energy: -164.365 where: short stacking energy: -64.084 Base-Backbone interact. energy: -0.118 local terms energy: -77.614875 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 0.822222 Total energy: -230.282854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.231017 (E_RNA) where: Base-Base interactions energy: -151.979 where: short stacking energy: -58.420 Base-Backbone interact. energy: 0.318 local terms energy: -87.658427 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 0.866667 Total energy: -225.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.249490 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -65.741 Base-Backbone interact. energy: -0.412 local terms energy: -75.741244 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 4.236 (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: 8 ===================================== Write number: 20 Temperature: 0.911111 Total energy: -218.238863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.238863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.956171 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.115 local terms energy: -74.342767 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 3.717 (S_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: 20 Temperature: 0.955556 Total energy: -205.205819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.205819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061673 (E_RNA) where: Base-Base interactions energy: -138.160 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.173 local terms energy: -73.729580 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 6.856 (S_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: 20 Temperature: 1.000000 Total energy: -179.829854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.829854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.143362 (E_RNA) where: Base-Base interactions energy: -112.151 where: short stacking energy: -59.186 Base-Backbone interact. energy: 0.224 local terms energy: -74.173100 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.600000 Total energy: -303.379375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.379375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105869 (E_RNA) where: Base-Base interactions energy: -211.448 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.169 local terms energy: -98.488258 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -21.777 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.644444 Total energy: -308.560397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.560397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.676716 (E_RNA) where: Base-Base interactions energy: -217.131 where: short stacking energy: -97.113 Base-Backbone interact. energy: -0.022 local terms energy: -99.696119 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 0.688889 Total energy: -278.323755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372487 (E_RNA) where: Base-Base interactions energy: -198.573 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.235 local terms energy: -80.688202 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 0.733333 Total energy: -261.705999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.705999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.517288 (E_RNA) where: Base-Base interactions energy: -183.284 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.425 local terms energy: -84.576316 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 0.777778 Total energy: -241.757825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.757825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.295623 (E_RNA) where: Base-Base interactions energy: -165.317 where: short stacking energy: -80.192 Base-Backbone interact. energy: -0.146 local terms energy: -84.319265 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -9.281 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 0.822222 Total energy: -236.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.640224 (E_RNA) where: Base-Base interactions energy: -153.619 where: short stacking energy: -69.452 Base-Backbone interact. energy: -1.589 local terms energy: -90.500605 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 0.866667 Total energy: -228.807458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.807458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.834151 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.127 local terms energy: -82.439813 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 4.027 (S_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: 21 Temperature: 0.911111 Total energy: -209.428888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.909259 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.220 local terms energy: -65.130994 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 3.480 (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: 5 ===================================== Write number: 21 Temperature: 0.955556 Total energy: -211.254391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.254391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.544081 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -56.495 Base-Backbone interact. energy: 0.193 local terms energy: -79.268972 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -186.000819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.000819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.829249 (E_RNA) where: Base-Base interactions energy: -122.572 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.712 local terms energy: -70.437060 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.600000 Total energy: -317.342677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.342677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.179432 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.003 local terms energy: -103.778613 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 8.837 (S_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: 22 Temperature: 0.644444 Total energy: -309.947309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.947309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.860921 (E_RNA) where: Base-Base interactions energy: -218.167 where: short stacking energy: -98.148 Base-Backbone interact. energy: 0.726 local terms energy: -99.420437 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 6.914 (S_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: 22 Temperature: 0.688889 Total energy: -274.366476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.182770 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.141 local terms energy: -84.098467 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 0.733333 Total energy: -262.579375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.908242 (E_RNA) where: Base-Base interactions energy: -178.776 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.196 local terms energy: -90.540524 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 0.777778 Total energy: -237.477281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.477281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275740 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.053 local terms energy: -91.231461 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 8.798 (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: 4 ===================================== Write number: 22 Temperature: 0.822222 Total energy: -247.144957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.144957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.186927 (E_RNA) where: Base-Base interactions energy: -166.786 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.083 local terms energy: -85.399218 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 0.866667 Total energy: -236.927167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.927167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.534744 (E_RNA) where: Base-Base interactions energy: -160.863 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.499 local terms energy: -81.172707 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 5.608 (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: 8 ===================================== Write number: 22 Temperature: 0.911111 Total energy: -225.228182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755062 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -55.380 Base-Backbone interact. energy: -0.361 local terms energy: -79.958701 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 3.527 (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: 22 Temperature: 0.955556 Total energy: -218.901835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.901835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.623356 (E_RNA) where: Base-Base interactions energy: -146.079 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.497 local terms energy: -79.047377 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 6.722 (S_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: 22 Temperature: 1.000000 Total energy: -187.393809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.393809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.143033 (E_RNA) where: Base-Base interactions energy: -119.988 where: short stacking energy: -57.834 Base-Backbone interact. energy: 1.553 local terms energy: -74.708210 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 5.749 (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: 9 ===================================== Write number: 23 Temperature: 0.600000 Total energy: -317.995750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.995750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.042871 (E_RNA) where: Base-Base interactions energy: -222.919 where: short stacking energy: -101.095 Base-Backbone interact. energy: -0.271 local terms energy: -102.852850 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 8.047 (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: 23 Temperature: 0.644444 Total energy: -309.375245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.375245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.829766 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.269 local terms energy: -97.794649 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 0.688889 Total energy: -277.722462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.722462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.812137 (E_RNA) where: Base-Base interactions energy: -203.664 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.466 local terms energy: -74.681975 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -13.639 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 0.733333 Total energy: -242.994949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.994949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.661196 (E_RNA) where: Base-Base interactions energy: -165.018 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.287 local terms energy: -87.355955 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 9.666 (S_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: 23 Temperature: 0.777778 Total energy: -260.719339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.719339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.112194 (E_RNA) where: Base-Base interactions energy: -178.646 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.313 local terms energy: -87.153040 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -12.307 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 0.822222 Total energy: -251.454972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.454972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.086968 (E_RNA) where: Base-Base interactions energy: -170.335 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.044 local terms energy: -86.797672 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 0.866667 Total energy: -238.079331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.079331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.884097 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -74.481 Base-Backbone interact. energy: -1.005 local terms energy: -84.942259 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 6.805 (S_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: 23 Temperature: 0.911111 Total energy: -219.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.390354 (E_RNA) where: Base-Base interactions energy: -156.706 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.382 local terms energy: -69.303298 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -8.590 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 0.955556 Total energy: -223.581019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.581019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.354672 (E_RNA) where: Base-Base interactions energy: -156.218 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.309 local terms energy: -69.211551 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -195.827589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.827589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.563454 (E_RNA) where: Base-Base interactions energy: -134.272 where: short stacking energy: -57.623 Base-Backbone interact. energy: -0.098 local terms energy: -69.194171 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 7.736 (S_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: 24 Temperature: 0.600000 Total energy: -320.651261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.796279 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.045 local terms energy: -99.210826 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.644444 Total energy: -309.196308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547293 (E_RNA) where: Base-Base interactions energy: -213.517 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.207 local terms energy: -100.823805 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 5.351 (S_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: 24 Temperature: 0.688889 Total energy: -282.699054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.699054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603018 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -76.699 Base-Backbone interact. energy: -0.141 local terms energy: -85.155374 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.904 (S_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: 24 Temperature: 0.733333 Total energy: -238.037755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.037755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.332024 (E_RNA) where: Base-Base interactions energy: -159.694 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.561 local terms energy: -91.054003 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 0.777778 Total energy: -246.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.779297 (E_RNA) where: Base-Base interactions energy: -168.256 where: short stacking energy: -66.467 Base-Backbone interact. energy: -0.084 local terms energy: -79.439292 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 1.486 (S_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: 24 Temperature: 0.822222 Total energy: -248.085137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.085137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.714059 (E_RNA) where: Base-Base interactions energy: -170.544 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.532 local terms energy: -84.206722 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 0.866667 Total energy: -222.232153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.109687 (E_RNA) where: Base-Base interactions energy: -152.076 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.518 local terms energy: -76.515003 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -11.268 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 0.911111 Total energy: -224.537594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.526975 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.243 local terms energy: -74.165516 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 6.989 (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: 3 ===================================== Write number: 24 Temperature: 0.955556 Total energy: -219.176457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.176457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.304333 (E_RNA) where: Base-Base interactions energy: -150.487 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.095 local terms energy: -81.646000 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -221.028430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.028430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.816132 (E_RNA) where: Base-Base interactions energy: -152.068 where: short stacking energy: -56.469 Base-Backbone interact. energy: 1.486 local terms energy: -73.918425 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.600000 Total energy: -319.110892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.110892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.918723 (E_RNA) where: Base-Base interactions energy: -230.967 where: short stacking energy: -101.608 Base-Backbone interact. energy: -0.326 local terms energy: -97.380125 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.644444 Total energy: -305.540098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.540098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.044793 (E_RNA) where: Base-Base interactions energy: -214.992 where: short stacking energy: -92.764 Base-Backbone interact. energy: 0.054 local terms energy: -96.107270 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 5.505 (S_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: 25 Temperature: 0.688889 Total energy: -286.373371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.373371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.371330 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.276 local terms energy: -82.302007 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.998 (S_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: 25 Temperature: 0.733333 Total energy: -254.401564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.909943 (E_RNA) where: Base-Base interactions energy: -169.942 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.098 local terms energy: -89.009758 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 0.777778 Total energy: -235.636124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.636124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.654567 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -65.877 Base-Backbone interact. energy: -2.111 local terms energy: -84.627043 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -16.033 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 0.822222 Total energy: -250.030148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.030148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.960248 (E_RNA) where: Base-Base interactions energy: -175.791 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.581 local terms energy: -78.945882 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 0.866667 Total energy: -222.865379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.865379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760124 (E_RNA) where: Base-Base interactions energy: -154.205 where: short stacking energy: -59.786 Base-Backbone interact. energy: -1.344 local terms energy: -74.210519 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -10.361 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 0.911111 Total energy: -205.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.769875 (E_RNA) where: Base-Base interactions energy: -136.745 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.183 local terms energy: -78.627276 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 0.955556 Total energy: -228.151783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.151783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.647737 (E_RNA) where: Base-Base interactions energy: -156.226 where: short stacking energy: -71.049 Base-Backbone interact. energy: -0.217 local terms energy: -77.014978 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -227.466142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.466142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010350 (E_RNA) where: Base-Base interactions energy: -159.597 where: short stacking energy: -63.610 Base-Backbone interact. energy: 1.116 local terms energy: -71.529097 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 2.544 (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: 7 ===================================== Write number: 26 Temperature: 0.600000 Total energy: -316.853223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.853223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.823351 (E_RNA) where: Base-Base interactions energy: -229.096 where: short stacking energy: -101.030 Base-Backbone interact. energy: -0.118 local terms energy: -94.609825 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 6.970 (S_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: 26 Temperature: 0.644444 Total energy: -307.461576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.801926 (E_RNA) where: Base-Base interactions energy: -221.057 where: short stacking energy: -98.420 Base-Backbone interact. energy: -0.009 local terms energy: -96.807074 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 0.688889 Total energy: -276.239712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.239712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054292 (E_RNA) where: Base-Base interactions energy: -199.430 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.194 local terms energy: -77.430688 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.815 (S_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: 26 Temperature: 0.733333 Total energy: -258.249176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.249176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.859675 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.670 local terms energy: -89.363290 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 2.610 (S_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: 26 Temperature: 0.777778 Total energy: -253.376209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.376209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.345959 (E_RNA) where: Base-Base interactions energy: -175.432 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.195 local terms energy: -82.946499 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 0.822222 Total energy: -233.065280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.065280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.907489 (E_RNA) where: Base-Base interactions energy: -161.154 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.028 local terms energy: -80.380531 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 0.866667 Total energy: -223.581989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.581989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.160512 (E_RNA) where: Base-Base interactions energy: -152.646 where: short stacking energy: -58.639 Base-Backbone interact. energy: -1.059 local terms energy: -76.455596 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 6.579 (S_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: 26 Temperature: 0.911111 Total energy: -203.454242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.454242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.991632 (E_RNA) where: Base-Base interactions energy: -135.619 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.696 local terms energy: -75.866567 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 0.955556 Total energy: -239.071828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.071828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.223727 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.647 local terms energy: -76.792571 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 4.152 (S_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: 26 Temperature: 1.000000 Total energy: -216.747904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.747904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.920725 (E_RNA) where: Base-Base interactions energy: -160.502 where: short stacking energy: -74.600 Base-Backbone interact. energy: 0.431 local terms energy: -63.862008 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.600000 Total energy: -320.174652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.174652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.087795 (E_RNA) where: Base-Base interactions energy: -228.794 where: short stacking energy: -99.619 Base-Backbone interact. energy: -0.140 local terms energy: -97.154394 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 5.913 (S_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: 27 Temperature: 0.644444 Total energy: -306.251676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.274229 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.004 local terms energy: -99.451559 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 0.688889 Total energy: -287.802348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397008 (E_RNA) where: Base-Base interactions energy: -205.527 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.170 local terms energy: -83.683034 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 0.733333 Total energy: -256.887948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.887948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.121109 (E_RNA) where: Base-Base interactions energy: -178.276 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.127 local terms energy: -79.718524 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 1.233 (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: 27 Temperature: 0.777778 Total energy: -249.101963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.101963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.288445 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.081 local terms energy: -75.836140 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -11.036 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 0.822222 Total energy: -233.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.836149 (E_RNA) where: Base-Base interactions energy: -157.578 where: short stacking energy: -69.080 Base-Backbone interact. energy: -1.696 local terms energy: -83.562422 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 9.014 (S_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: 27 Temperature: 0.866667 Total energy: -229.993989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.090523 (E_RNA) where: Base-Base interactions energy: -161.384 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.196 local terms energy: -76.510069 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 8.097 (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: 8 ===================================== Write number: 27 Temperature: 0.911111 Total energy: -238.324158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.324158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235856 (E_RNA) where: Base-Base interactions energy: -169.036 where: short stacking energy: -67.361 Base-Backbone interact. energy: 3.360 local terms energy: -78.559605 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 5.912 (S_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: 27 Temperature: 0.955556 Total energy: -242.738879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.738879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.571904 (E_RNA) where: Base-Base interactions energy: -169.140 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.205 local terms energy: -77.226388 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 3.833 (S_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: 27 Temperature: 1.000000 Total energy: -222.728184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.728184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.829751 (E_RNA) where: Base-Base interactions energy: -152.921 where: short stacking energy: -70.307 Base-Backbone interact. energy: -1.111 local terms energy: -73.778753 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.600000 Total energy: -315.338778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.338778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051068 (E_RNA) where: Base-Base interactions energy: -224.094 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.197 local terms energy: -96.759602 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 5.712 (S_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: 28 Temperature: 0.644444 Total energy: -314.200849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.200849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.245481 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.033 local terms energy: -101.882556 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 9.045 (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: 2 ===================================== Write number: 28 Temperature: 0.688889 Total energy: -282.421739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.421739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.200300 (E_RNA) where: Base-Base interactions energy: -204.001 where: short stacking energy: -73.631 Base-Backbone interact. energy: -0.277 local terms energy: -80.916320 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 0.733333 Total energy: -265.848921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.848921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.864652 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -70.891 Base-Backbone interact. energy: 1.507 local terms energy: -85.315396 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 1.016 (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: 10 ===================================== Write number: 28 Temperature: 0.777778 Total energy: -261.159075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.159075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.021702 (E_RNA) where: Base-Base interactions energy: -189.714 where: short stacking energy: -69.032 Base-Backbone interact. energy: 0.115 local terms energy: -79.009306 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 0.822222 Total energy: -222.173036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.427349 (E_RNA) where: Base-Base interactions energy: -153.327 where: short stacking energy: -61.661 Base-Backbone interact. energy: -0.646 local terms energy: -78.454270 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 10.254 (S_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: 28 Temperature: 0.866667 Total energy: -240.183488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.183488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.405167 (E_RNA) where: Base-Base interactions energy: -166.095 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.997 local terms energy: -79.101831 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 0.911111 Total energy: -221.498045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.498045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.685401 (E_RNA) where: Base-Base interactions energy: -150.311 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.644 local terms energy: -77.730296 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 7.187 (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: 3 ===================================== Write number: 28 Temperature: 0.955556 Total energy: -245.972053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.972053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.016168 (E_RNA) where: Base-Base interactions energy: -167.022 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.641 local terms energy: -86.388043 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -240.945814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.945814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.071069 (E_RNA) where: Base-Base interactions energy: -159.824 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.350 local terms energy: -86.567217 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.600000 Total energy: -316.797522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.797522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764409 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.115 local terms energy: -96.544073 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 5.967 (S_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: 29 Temperature: 0.644444 Total energy: -315.966432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.966432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493169 (E_RNA) where: Base-Base interactions energy: -221.820 where: short stacking energy: -100.510 Base-Backbone interact. energy: 0.213 local terms energy: -102.886284 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 8.527 (S_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: 29 Temperature: 0.688889 Total energy: -281.176507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.176507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.224249 (E_RNA) where: Base-Base interactions energy: -202.349 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.396 local terms energy: -80.184044 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 0.733333 Total energy: -262.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.755684 (E_RNA) where: Base-Base interactions energy: -200.730 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.049 local terms energy: -68.912904 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -5.739 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 0.777778 Total energy: -270.966940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.966940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.327436 (E_RNA) where: Base-Base interactions energy: -184.401 where: short stacking energy: -77.134 Base-Backbone interact. energy: 2.124 local terms energy: -91.050628 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 2.360 (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: 8 ===================================== Write number: 29 Temperature: 0.822222 Total energy: -246.789634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.043122 (E_RNA) where: Base-Base interactions energy: -165.526 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.518 local terms energy: -84.999378 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 4.253 (S_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: 29 Temperature: 0.866667 Total energy: -212.343991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.343991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.334420 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -59.025 Base-Backbone interact. energy: 1.541 local terms energy: -68.747660 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -9.814 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 0.911111 Total energy: -249.033590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.033590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.655209 (E_RNA) where: Base-Base interactions energy: -173.497 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.235 local terms energy: -82.659418 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 0.955556 Total energy: -215.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.436405 (E_RNA) where: Base-Base interactions energy: -149.331 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.105 local terms energy: -73.227151 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -238.477793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.477793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.971254 (E_RNA) where: Base-Base interactions energy: -154.492 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.268 local terms energy: -88.211039 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 4.493 (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: 9 ===================================== Write number: 30 Temperature: 0.600000 Total energy: -317.803619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.888793 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -97.981 Base-Backbone interact. energy: 0.228 local terms energy: -103.870334 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 9.085 (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: 30 Temperature: 0.644444 Total energy: -314.901897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.901897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.235044 (E_RNA) where: Base-Base interactions energy: -222.440 where: short stacking energy: -98.177 Base-Backbone interact. energy: -0.082 local terms energy: -98.712945 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 6.333 (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: 2 ===================================== Write number: 30 Temperature: 0.688889 Total energy: -281.753519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.753519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587056 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -72.042 Base-Backbone interact. energy: 1.566 local terms energy: -82.633388 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.834 (S_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: 30 Temperature: 0.733333 Total energy: -264.847316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.698401 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -77.975 Base-Backbone interact. energy: 1.117 local terms energy: -74.500534 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 0.777778 Total energy: -275.068884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.068884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.000623 (E_RNA) where: Base-Base interactions energy: -183.471 where: short stacking energy: -76.972 Base-Backbone interact. energy: 2.272 local terms energy: -94.801232 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.932 (S_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: 30 Temperature: 0.822222 Total energy: -246.149493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.149493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.190981 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -71.756 Base-Backbone interact. energy: -0.302 local terms energy: -81.705106 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 0.866667 Total energy: -256.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.203290 (E_RNA) where: Base-Base interactions energy: -176.517 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.014 local terms energy: -86.248299 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 0.911111 Total energy: -228.110719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.110719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.532553 (E_RNA) where: Base-Base interactions energy: -153.367 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.910 local terms energy: -84.255634 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 10.422 (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: 6 ===================================== Write number: 30 Temperature: 0.955556 Total energy: -242.499883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.499883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.226987 (E_RNA) where: Base-Base interactions energy: -162.452 where: short stacking energy: -72.501 Base-Backbone interact. energy: -0.163 local terms energy: -82.719797 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -217.982797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.982797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687395 (E_RNA) where: Base-Base interactions energy: -154.255 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.299 local terms energy: -72.848446 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.600000 Total energy: -315.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999783 (E_RNA) where: Base-Base interactions energy: -223.514 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.116 local terms energy: -99.369929 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 7.873 (S_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: 31 Temperature: 0.644444 Total energy: -320.904150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.562761 (E_RNA) where: Base-Base interactions energy: -227.062 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.485 local terms energy: -99.016488 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 5.659 (S_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: 31 Temperature: 0.688889 Total energy: -282.978974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.978974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.667804 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -69.318 Base-Backbone interact. energy: -0.542 local terms energy: -85.173484 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -12.591 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 0.733333 Total energy: -272.567999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.567999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.939884 (E_RNA) where: Base-Base interactions energy: -202.343 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.349 local terms energy: -76.996703 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 0.777778 Total energy: -258.865598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.865598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.733974 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -67.433 Base-Backbone interact. energy: 1.310 local terms energy: -86.856368 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.868 (S_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: 31 Temperature: 0.822222 Total energy: -262.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.279232 (E_RNA) where: Base-Base interactions energy: -179.206 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.053 local terms energy: -92.927409 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 0.866667 Total energy: -236.720345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.720345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.805964 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.913 local terms energy: -78.955391 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 4.086 (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: 31 Temperature: 0.911111 Total energy: -251.443387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.443387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.334098 (E_RNA) where: Base-Base interactions energy: -167.021 where: short stacking energy: -82.635 Base-Backbone interact. energy: 0.260 local terms energy: -91.135304 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 0.955556 Total energy: -223.372274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.372274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.659144 (E_RNA) where: Base-Base interactions energy: -156.713 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.337 local terms energy: -75.609236 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 9.287 (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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -210.312353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.869434 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -52.863 Base-Backbone interact. energy: -0.686 local terms energy: -64.811274 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 7.557 (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: 7 ===================================== Write number: 32 Temperature: 0.600000 Total energy: -316.276959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.276959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.229788 (E_RNA) where: Base-Base interactions energy: -224.230 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.185 local terms energy: -97.814407 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 5.953 (S_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: 32 Temperature: 0.644444 Total energy: -312.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.013377 (E_RNA) where: Base-Base interactions energy: -220.817 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.602 local terms energy: -99.593710 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 8.585 (S_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: 32 Temperature: 0.688889 Total energy: -285.857189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.857189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.154611 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.411 local terms energy: -84.208064 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 1.297 (S_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: 32 Temperature: 0.733333 Total energy: -269.372745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.372745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.795812 (E_RNA) where: Base-Base interactions energy: -195.646 where: short stacking energy: -76.738 Base-Backbone interact. energy: 2.011 local terms energy: -81.737152 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 0.777778 Total energy: -258.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.643506 (E_RNA) where: Base-Base interactions energy: -180.179 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.016 local terms energy: -88.281583 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 0.822222 Total energy: -255.770388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.770388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217746 (E_RNA) where: Base-Base interactions energy: -171.107 where: short stacking energy: -71.816 Base-Backbone interact. energy: 2.732 local terms energy: -88.842160 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 1.447 (S_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: 32 Temperature: 0.866667 Total energy: -242.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.449729 (E_RNA) where: Base-Base interactions energy: -167.424 where: short stacking energy: -76.383 Base-Backbone interact. energy: -1.552 local terms energy: -80.734119 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 0.911111 Total energy: -238.014825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.014825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.886709 (E_RNA) where: Base-Base interactions energy: -161.716 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.199 local terms energy: -79.001097 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 0.955556 Total energy: -235.767934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.767934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.776362 (E_RNA) where: Base-Base interactions energy: -169.635 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.330 local terms energy: -73.810765 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 8.008 (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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -226.009106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.465392 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -62.857 Base-Backbone interact. energy: -1.025 local terms energy: -72.984160 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 9.456 (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: 7 ===================================== Write number: 33 Temperature: 0.600000 Total energy: -322.287644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.287644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.355658 (E_RNA) where: Base-Base interactions energy: -226.472 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.207 local terms energy: -100.675914 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 5.068 (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: 33 Temperature: 0.644444 Total energy: -279.628773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.628773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.877739 (E_RNA) where: Base-Base interactions energy: -197.627 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.362 local terms energy: -83.889018 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 2.249 (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: 9 ===================================== Write number: 33 Temperature: 0.688889 Total energy: -313.270271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.270271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.798118 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.032 local terms energy: -105.210191 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 10.528 (S_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: 33 Temperature: 0.733333 Total energy: -268.511605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.511605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.412251 (E_RNA) where: Base-Base interactions energy: -186.300 where: short stacking energy: -80.738 Base-Backbone interact. energy: 0.235 local terms energy: -87.468311 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 0.777778 Total energy: -260.061176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.061176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.373797 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.252 local terms energy: -76.996499 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -4.725 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 0.822222 Total energy: -262.320982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.320982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158663 (E_RNA) where: Base-Base interactions energy: -175.275 where: short stacking energy: -75.540 Base-Backbone interact. energy: 2.673 local terms energy: -92.555800 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 2.838 (S_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: 33 Temperature: 0.866667 Total energy: -247.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.803945 (E_RNA) where: Base-Base interactions energy: -173.851 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.392 local terms energy: -79.056328 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 0.911111 Total energy: -224.800274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.800274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.968625 (E_RNA) where: Base-Base interactions energy: -163.441 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.392 local terms energy: -70.135642 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 9.168 (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: 8 ===================================== Write number: 33 Temperature: 0.955556 Total energy: -248.731425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.731425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.685383 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.894 local terms energy: -82.233719 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 3.954 (S_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: 33 Temperature: 1.000000 Total energy: -212.085806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.085806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.279120 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -54.302 Base-Backbone interact. energy: -1.644 local terms energy: -76.797489 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 11.193 (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: 2 ===================================== Write number: 34 Temperature: 0.600000 Total energy: -286.527842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.527842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.803581 (E_RNA) where: Base-Base interactions energy: -202.549 where: short stacking energy: -74.579 Base-Backbone interact. energy: -1.217 local terms energy: -84.546864 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.644444 Total energy: -312.230768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.686053 (E_RNA) where: Base-Base interactions energy: -217.190 where: short stacking energy: -91.530 Base-Backbone interact. energy: -0.133 local terms energy: -100.363571 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 5.455 (S_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: 34 Temperature: 0.688889 Total energy: -311.646324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.646324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.348757 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.016 local terms energy: -103.125666 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 8.702 (S_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: 34 Temperature: 0.733333 Total energy: -274.155385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.155385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.482094 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.299 local terms energy: -89.971737 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 0.777778 Total energy: -256.896317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.896317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.652194 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -74.448 Base-Backbone interact. energy: 2.541 local terms energy: -86.863238 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 1.756 (S_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: 34 Temperature: 0.822222 Total energy: -262.108760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.108760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.373909 (E_RNA) where: Base-Base interactions energy: -195.465 where: short stacking energy: -80.527 Base-Backbone interact. energy: 0.070 local terms energy: -72.293250 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 5.265 (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: 6 ===================================== Write number: 34 Temperature: 0.866667 Total energy: -250.470388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.470388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.262498 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -67.252 Base-Backbone interact. energy: -1.365 local terms energy: -85.697336 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 0.911111 Total energy: -227.815938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.815938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.912485 (E_RNA) where: Base-Base interactions energy: -156.127 where: short stacking energy: -63.807 Base-Backbone interact. energy: -0.164 local terms energy: -80.642764 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 0.955556 Total energy: -239.958915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.958915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378325 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.467 local terms energy: -74.613514 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 3.419 (S_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: 34 Temperature: 1.000000 Total energy: -216.809826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.379736 (E_RNA) where: Base-Base interactions energy: -148.300 where: short stacking energy: -59.820 Base-Backbone interact. energy: -1.093 local terms energy: -77.987392 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 10.570 (S_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: 35 Temperature: 0.600000 Total energy: -282.755221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.755221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.157344 (E_RNA) where: Base-Base interactions energy: -197.039 where: short stacking energy: -69.341 Base-Backbone interact. energy: 0.042 local terms energy: -88.288339 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.644444 Total energy: -312.653211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.653211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.739375 (E_RNA) where: Base-Base interactions energy: -222.790 where: short stacking energy: -99.598 Base-Backbone interact. energy: 1.439 local terms energy: -99.388760 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -20.753 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 0.688889 Total energy: -310.852675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.852675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.391913 (E_RNA) where: Base-Base interactions energy: -220.066 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.079 local terms energy: -96.247267 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 5.539 (S_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: 35 Temperature: 0.733333 Total energy: -274.886884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.886884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.033072 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.523 local terms energy: -92.050000 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 0.777778 Total energy: -265.113909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.113909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.541677 (E_RNA) where: Base-Base interactions energy: -182.274 where: short stacking energy: -80.437 Base-Backbone interact. energy: 2.192 local terms energy: -87.459325 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -12.690 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 0.822222 Total energy: -248.950067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.950067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.830066 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.102 local terms energy: -62.438252 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 0.866667 Total energy: -266.040350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.225530 (E_RNA) where: Base-Base interactions energy: -186.123 where: short stacking energy: -84.633 Base-Backbone interact. energy: -0.087 local terms energy: -88.542677 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 0.911111 Total energy: -240.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.332104 (E_RNA) where: Base-Base interactions energy: -168.237 where: short stacking energy: -57.625 Base-Backbone interact. energy: -1.309 local terms energy: -72.786572 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 2.045 (S_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: 35 Temperature: 0.955556 Total energy: -221.785277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.785277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.066563 (E_RNA) where: Base-Base interactions energy: -144.525 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.109 local terms energy: -84.487638 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -208.752974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.752974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.860229 (E_RNA) where: Base-Base interactions energy: -139.956 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.392 local terms energy: -80.512280 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 12.107 (S_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: 36 Temperature: 0.600000 Total energy: -308.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.311357 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -101.580 Base-Backbone interact. energy: 0.157 local terms energy: -95.175827 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 8.447 (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: 2 ===================================== Write number: 36 Temperature: 0.644444 Total energy: -287.292640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.292640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.014867 (E_RNA) where: Base-Base interactions energy: -205.754 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.403 local terms energy: -82.857702 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 1.722 (S_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: 36 Temperature: 0.688889 Total energy: -314.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873584 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.113 local terms energy: -96.720344 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 5.991 (S_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: 36 Temperature: 0.733333 Total energy: -275.044373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.044373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.561204 (E_RNA) where: Base-Base interactions energy: -184.955 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.098 local terms energy: -94.598160 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 0.777778 Total energy: -259.286925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.286925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.349646 (E_RNA) where: Base-Base interactions energy: -184.459 where: short stacking energy: -77.368 Base-Backbone interact. energy: 2.334 local terms energy: -79.224518 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 2.063 (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: 10 ===================================== Write number: 36 Temperature: 0.822222 Total energy: -267.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.004706 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.623 local terms energy: -77.100509 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 0.866667 Total energy: -264.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.791899 (E_RNA) where: Base-Base interactions energy: -194.726 where: short stacking energy: -89.633 Base-Backbone interact. energy: -0.521 local terms energy: -79.180496 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 0.911111 Total energy: -251.907904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.907904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.277610 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -67.032 Base-Backbone interact. energy: 0.651 local terms energy: -78.928351 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 1.370 (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: 5 ===================================== Write number: 36 Temperature: 0.955556 Total energy: -211.216881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.216881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.104987 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.166 local terms energy: -66.538527 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -208.152282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.152282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458767 (E_RNA) where: Base-Base interactions energy: -139.907 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.462 local terms energy: -80.090002 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 12.306 (S_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: 37 Temperature: 0.600000 Total energy: -315.021682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.021682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.957301 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.081 local terms energy: -100.597239 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 7.936 (S_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: 37 Temperature: 0.644444 Total energy: -320.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.936699 (E_RNA) where: Base-Base interactions energy: -224.798 where: short stacking energy: -93.490 Base-Backbone interact. energy: 0.042 local terms energy: -100.180283 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 4.919 (S_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: 37 Temperature: 0.688889 Total energy: -285.654862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.336338 (E_RNA) where: Base-Base interactions energy: -200.649 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.191 local terms energy: -86.502248 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 0.733333 Total energy: -262.111907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.111907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.815803 (E_RNA) where: Base-Base interactions energy: -183.741 where: short stacking energy: -75.334 Base-Backbone interact. energy: 0.924 local terms energy: -80.998721 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 1.704 (S_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: 37 Temperature: 0.777778 Total energy: -269.094790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.094790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847648 (E_RNA) where: Base-Base interactions energy: -181.170 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.162 local terms energy: -94.240464 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 0.822222 Total energy: -271.430679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.430679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.647621 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -73.898 Base-Backbone interact. energy: -1.026 local terms energy: -93.907829 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 4.217 (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: 37 Temperature: 0.866667 Total energy: -256.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835935 (E_RNA) where: Base-Base interactions energy: -196.655 where: short stacking energy: -73.055 Base-Backbone interact. energy: -0.139 local terms energy: -66.219829 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 0.911111 Total energy: -256.027067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.027067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.371597 (E_RNA) where: Base-Base interactions energy: -181.292 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.380 local terms energy: -77.019090 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 0.955556 Total energy: -204.265466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.265466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.145207 (E_RNA) where: Base-Base interactions energy: -140.305 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.111 local terms energy: -74.896735 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -211.842040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.842040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.107467 (E_RNA) where: Base-Base interactions energy: -135.618 where: short stacking energy: -49.863 Base-Backbone interact. energy: -1.557 local terms energy: -82.932979 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 8.265 (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: 9 ===================================== Write number: 38 Temperature: 0.600000 Total energy: -318.565555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.565555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.572829 (E_RNA) where: Base-Base interactions energy: -225.253 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.066 local terms energy: -101.253525 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -18.887 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.644444 Total energy: -312.371993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.371993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.069475 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.032 local terms energy: -100.977083 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 5.697 (S_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: 38 Temperature: 0.688889 Total energy: -261.714591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.714591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.377777 (E_RNA) where: Base-Base interactions energy: -178.253 where: short stacking energy: -79.249 Base-Backbone interact. energy: 2.406 local terms energy: -88.530195 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -13.786 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 0.733333 Total energy: -267.543713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.543713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.974513 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.516 local terms energy: -76.956975 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 0.777778 Total energy: -275.112168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.199041 (E_RNA) where: Base-Base interactions energy: -190.704 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.721 local terms energy: -88.042051 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 0.822222 Total energy: -276.735689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.735689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.520174 (E_RNA) where: Base-Base interactions energy: -183.686 where: short stacking energy: -83.815 Base-Backbone interact. energy: -0.366 local terms energy: -98.218301 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 0.866667 Total energy: -254.195283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.195283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345808 (E_RNA) where: Base-Base interactions energy: -183.484 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.693 local terms energy: -76.168478 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -12.011 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 0.911111 Total energy: -250.379032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.379032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.792199 (E_RNA) where: Base-Base interactions energy: -182.716 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.082 local terms energy: -70.009316 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 0.955556 Total energy: -209.384088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.384088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.047547 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.810 local terms energy: -70.858853 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -210.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.263417 (E_RNA) where: Base-Base interactions energy: -142.285 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.511 local terms energy: -76.466629 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 9.039 (S_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: 39 Temperature: 0.600000 Total energy: -313.846047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.566826 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -101.272 Base-Backbone interact. energy: 1.561 local terms energy: -99.934182 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -19.405 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.644444 Total energy: -318.156689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.156689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.356188 (E_RNA) where: Base-Base interactions energy: -223.748 where: short stacking energy: -95.620 Base-Backbone interact. energy: 0.797 local terms energy: -100.404970 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 5.199 (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: 4 ===================================== Write number: 39 Temperature: 0.688889 Total energy: -273.522536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.684523 (E_RNA) where: Base-Base interactions energy: -191.367 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.069 local terms energy: -84.248371 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 2.162 (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: 6 ===================================== Write number: 39 Temperature: 0.733333 Total energy: -283.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.105270 (E_RNA) where: Base-Base interactions energy: -198.892 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.707 local terms energy: -90.182806 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 0.777778 Total energy: -290.151454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.151454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.771927 (E_RNA) where: Base-Base interactions energy: -219.349 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.333 local terms energy: -72.700779 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 0.822222 Total energy: -283.456303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.456303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.303563 (E_RNA) where: Base-Base interactions energy: -191.270 where: short stacking energy: -69.124 Base-Backbone interact. energy: 0.310 local terms energy: -98.773893 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 0.866667 Total energy: -249.046291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.046291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.138790 (E_RNA) where: Base-Base interactions energy: -185.104 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.060 local terms energy: -69.123305 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 0.911111 Total energy: -235.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.439744 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.563 local terms energy: -68.440431 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -9.327 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 0.955556 Total energy: -228.620540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.620540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.668495 (E_RNA) where: Base-Base interactions energy: -167.505 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.371 local terms energy: -74.456093 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 11.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -213.001156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.001156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.139998 (E_RNA) where: Base-Base interactions energy: -145.158 where: short stacking energy: -56.127 Base-Backbone interact. energy: -0.558 local terms energy: -76.424639 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 9.139 (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: 40 Temperature: 0.600000 Total energy: -318.677808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.677808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.836023 (E_RNA) where: Base-Base interactions energy: -222.736 where: short stacking energy: -93.215 Base-Backbone interact. energy: -0.606 local terms energy: -100.494264 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 5.158 (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: 9 ===================================== Write number: 40 Temperature: 0.644444 Total energy: -311.407336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.407336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.197239 (E_RNA) where: Base-Base interactions energy: -223.851 where: short stacking energy: -102.533 Base-Backbone interact. energy: 1.853 local terms energy: -98.198859 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 8.790 (S_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: 40 Temperature: 0.688889 Total energy: -270.880346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.399547 (E_RNA) where: Base-Base interactions energy: -191.324 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.111 local terms energy: -81.964031 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 2.519 (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: 6 ===================================== Write number: 40 Temperature: 0.733333 Total energy: -279.903066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.903066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.072511 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.334 local terms energy: -83.929778 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 0.777778 Total energy: -302.277109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722474 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.552 local terms energy: -80.825129 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 0.822222 Total energy: -274.387117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.387117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.963281 (E_RNA) where: Base-Base interactions energy: -186.446 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.061 local terms energy: -92.784471 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 0.866667 Total energy: -249.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.248139 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.237 local terms energy: -68.749483 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 0.911111 Total energy: -233.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.770121 (E_RNA) where: Base-Base interactions energy: -169.146 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.332 local terms energy: -66.292347 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 2.678 (S_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: 40 Temperature: 0.955556 Total energy: -197.451622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.451622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.177965 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.228 local terms energy: -62.568255 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -222.897524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.897524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017289 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -56.655 Base-Backbone interact. energy: -1.828 local terms energy: -74.140656 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.600000 Total energy: -324.520858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.520858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619011 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.056 local terms energy: -99.926708 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 5.098 (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: 9 ===================================== Write number: 41 Temperature: 0.644444 Total energy: -320.909237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.183963 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.047 local terms energy: -95.879337 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 8.275 (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: 4 ===================================== Write number: 41 Temperature: 0.688889 Total energy: -284.151191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.151191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.222259 (E_RNA) where: Base-Base interactions energy: -196.997 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.063 local terms energy: -89.162594 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 2.071 (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: 2 ===================================== Write number: 41 Temperature: 0.733333 Total energy: -304.598167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.598167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.038639 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.379 local terms energy: -73.133871 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 0.777778 Total energy: -285.003722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.003722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.551192 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.937 local terms energy: -92.623276 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 0.822222 Total energy: -278.337177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.337177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.488051 (E_RNA) where: Base-Base interactions energy: -190.824 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.625 local terms energy: -92.761618 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 0.866667 Total energy: -255.968310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.968310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485700 (E_RNA) where: Base-Base interactions energy: -184.687 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.022 local terms energy: -77.290989 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 0.911111 Total energy: -235.647871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.647871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.921781 (E_RNA) where: Base-Base interactions energy: -169.060 where: short stacking energy: -65.787 Base-Backbone interact. energy: -0.380 local terms energy: -68.481930 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 2.274 (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: 1 ===================================== Write number: 41 Temperature: 0.955556 Total energy: -200.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892593 (E_RNA) where: Base-Base interactions energy: -138.663 where: short stacking energy: -44.804 Base-Backbone interact. energy: 0.902 local terms energy: -74.131721 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 11.615 (S_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: 41 Temperature: 1.000000 Total energy: -220.902371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.902371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844082 (E_RNA) where: Base-Base interactions energy: -148.398 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.124 local terms energy: -81.220653 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.600000 Total energy: -321.920918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.920918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.160255 (E_RNA) where: Base-Base interactions energy: -231.703 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.010 local terms energy: -98.447062 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 8.239 (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: 0.644444 Total energy: -316.076962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.076962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.993885 (E_RNA) where: Base-Base interactions energy: -228.045 where: short stacking energy: -99.398 Base-Backbone interact. energy: 0.148 local terms energy: -94.096465 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 5.917 (S_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: 0.688889 Total energy: -311.454174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.454174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.508215 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.731 local terms energy: -74.161896 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 0.733333 Total energy: -273.442996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.669540 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.771 local terms energy: -86.263188 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -14.967 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 0.777778 Total energy: -283.139100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.139100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.883081 (E_RNA) where: Base-Base interactions energy: -189.377 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.625 local terms energy: -98.174700 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 0.822222 Total energy: -278.110662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.404184 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.409 local terms energy: -91.403538 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 0.866667 Total energy: -259.084503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.084503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380149 (E_RNA) where: Base-Base interactions energy: -190.906 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.408 local terms energy: -73.066124 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 5.296 (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: 8 ===================================== Write number: 42 Temperature: 0.911111 Total energy: -236.676427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.676427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.938331 (E_RNA) where: Base-Base interactions energy: -167.480 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.135 local terms energy: -73.594645 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 0.955556 Total energy: -220.800879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.800879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.790853 (E_RNA) where: Base-Base interactions energy: -150.232 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.097 local terms energy: -78.693926 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -217.195025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.195025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.108387 (E_RNA) where: Base-Base interactions energy: -151.431 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.357 local terms energy: -73.319969 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 7.913 (S_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: 43 Temperature: 0.600000 Total energy: -318.602214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.602214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.115876 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -95.681 Base-Backbone interact. energy: 1.081 local terms energy: -106.107256 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 8.514 (S_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: 0.644444 Total energy: -319.799378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.799378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.682726 (E_RNA) where: Base-Base interactions energy: -227.449 where: short stacking energy: -93.802 Base-Backbone interact. energy: 0.230 local terms energy: -98.463576 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 5.883 (S_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: 0.688889 Total energy: -317.576009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.576009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.054611 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -85.099 Base-Backbone interact. energy: -0.066 local terms energy: -88.828312 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 0.733333 Total energy: -288.992439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.992439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.050681 (E_RNA) where: Base-Base interactions energy: -198.423 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.624 local terms energy: -96.750493 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 0.777778 Total energy: -272.934089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.588495 (E_RNA) where: Base-Base interactions energy: -189.919 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.323 local terms energy: -84.346139 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 1.654 (S_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: 43 Temperature: 0.822222 Total energy: -265.415341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.415341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617398 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.328 local terms energy: -67.060877 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 5.202 (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: 43 Temperature: 0.866667 Total energy: -267.817074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.817074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275611 (E_RNA) where: Base-Base interactions energy: -187.736 where: short stacking energy: -81.030 Base-Backbone interact. energy: -0.541 local terms energy: -89.280181 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 0.911111 Total energy: -232.691535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.691535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.558298 (E_RNA) where: Base-Base interactions energy: -164.545 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.165 local terms energy: -72.525392 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 0.955556 Total energy: -231.242933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.242933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.035809 (E_RNA) where: Base-Base interactions energy: -149.362 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.349 local terms energy: -90.559050 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 8.793 (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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -207.048530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.048530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.301842 (E_RNA) where: Base-Base interactions energy: -149.023 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.211 local terms energy: -66.067523 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 8.253 (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: 9 ===================================== Write number: 44 Temperature: 0.600000 Total energy: -318.135369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.135369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.195364 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.018 local terms energy: -101.928226 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 9.060 (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: 44 Temperature: 0.644444 Total energy: -323.315460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.315460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.935252 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.083 local terms energy: -99.821671 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -23.750 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 0.688889 Total energy: -316.125881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.125881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578898 (E_RNA) where: Base-Base interactions energy: -234.558 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.670 local terms energy: -82.475752 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 0.733333 Total energy: -291.304566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.304566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.264030 (E_RNA) where: Base-Base interactions energy: -195.531 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.263 local terms energy: -100.987450 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 0.777778 Total energy: -263.393976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.393976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.782911 (E_RNA) where: Base-Base interactions energy: -199.221 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.276 local terms energy: -69.285727 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -8.073 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: 6, replica: 4 ===================================== Write number: 44 Temperature: 0.822222 Total energy: -263.680515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.233969 (E_RNA) where: Base-Base interactions energy: -183.100 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.179 local terms energy: -82.954905 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 2.553 (S_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: 44 Temperature: 0.866667 Total energy: -276.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.246287 (E_RNA) where: Base-Base interactions energy: -187.838 where: short stacking energy: -88.785 Base-Backbone interact. energy: -1.012 local terms energy: -93.624055 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 4.935 (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: 8 ===================================== Write number: 44 Temperature: 0.911111 Total energy: -250.286560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.286560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.968616 (E_RNA) where: Base-Base interactions energy: -183.590 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.107 local terms energy: -70.987645 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 0.955556 Total energy: -210.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.467948 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.559 local terms energy: -72.800645 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 11.780 (S_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: 1.000000 Total energy: -208.297664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.297664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.392354 (E_RNA) where: Base-Base interactions energy: -149.228 where: short stacking energy: -64.737 Base-Backbone interact. energy: -1.652 local terms energy: -71.116442 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 13.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.600000 Total energy: -321.704973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.704973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.225474 (E_RNA) where: Base-Base interactions energy: -230.386 where: short stacking energy: -105.678 Base-Backbone interact. energy: 0.495 local terms energy: -100.334867 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 8.521 (S_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: 45 Temperature: 0.644444 Total energy: -319.493767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.493767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.512914 (E_RNA) where: Base-Base interactions energy: -232.158 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.032 local terms energy: -93.323045 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 6.019 (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: 2 ===================================== Write number: 45 Temperature: 0.688889 Total energy: -324.221213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.221213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.214387 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.375 local terms energy: -89.982675 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -14.622 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 0.733333 Total energy: -261.397548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.397548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.078700 (E_RNA) where: Base-Base interactions energy: -191.602 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.111 local terms energy: -75.366394 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -10.985 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 0.777778 Total energy: -270.147993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.147993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.046751 (E_RNA) where: Base-Base interactions energy: -182.599 where: short stacking energy: -80.580 Base-Backbone interact. energy: -0.002 local terms energy: -94.641018 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 6.899 (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: 6 ===================================== Write number: 45 Temperature: 0.822222 Total energy: -276.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.829870 (E_RNA) where: Base-Base interactions energy: -188.511 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.503 local terms energy: -92.316812 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 4.631 (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: 4 ===================================== Write number: 45 Temperature: 0.866667 Total energy: -259.186030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.186030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.725819 (E_RNA) where: Base-Base interactions energy: -182.141 where: short stacking energy: -69.109 Base-Backbone interact. energy: -0.111 local terms energy: -77.473884 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -13.942 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 0.911111 Total energy: -259.581440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.581440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.152552 (E_RNA) where: Base-Base interactions energy: -186.536 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.118 local terms energy: -77.176886 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 0.955556 Total energy: -204.026510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.026510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.712614 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.409 local terms energy: -75.087964 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -6.459 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: 45 Temperature: 1.000000 Total energy: -189.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.163415 (E_RNA) where: Base-Base interactions energy: -123.049 where: short stacking energy: -60.029 Base-Backbone interact. energy: -0.408 local terms energy: -76.726459 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.600000 Total energy: -318.300317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.300317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920609 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.003 local terms energy: -102.681899 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 8.620 (S_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: 0.644444 Total energy: -321.874657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.874657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.996752 (E_RNA) where: Base-Base interactions energy: -224.766 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.010 local terms energy: -103.221109 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 6.122 (S_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: 46 Temperature: 0.688889 Total energy: -330.303105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.303105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253537 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.120 local terms energy: -92.041897 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 0.733333 Total energy: -273.187257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.571517 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.332 local terms energy: -81.486041 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 5.384 (S_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: 46 Temperature: 0.777778 Total energy: -279.242924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.242924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.539489 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -81.346 Base-Backbone interact. energy: 0.328 local terms energy: -94.831121 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 0.822222 Total energy: -275.088233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.088233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.200618 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.055 local terms energy: -96.123207 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 0.866667 Total energy: -268.808642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.808642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.224362 (E_RNA) where: Base-Base interactions energy: -192.917 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.140 local terms energy: -76.244727 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.416 (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: 8 ===================================== Write number: 46 Temperature: 0.911111 Total energy: -250.704782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.704782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.750480 (E_RNA) where: Base-Base interactions energy: -180.596 where: short stacking energy: -75.707 Base-Backbone interact. energy: -0.321 local terms energy: -73.726810 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 0.955556 Total energy: -212.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.811905 (E_RNA) where: Base-Base interactions energy: -144.664 where: short stacking energy: -63.598 Base-Backbone interact. energy: -0.202 local terms energy: -73.681755 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -206.475804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.475804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761009 (E_RNA) where: Base-Base interactions energy: -142.496 where: short stacking energy: -51.208 Base-Backbone interact. energy: -0.563 local terms energy: -75.702538 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 12.285 (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: 9 ===================================== Write number: 47 Temperature: 0.600000 Total energy: -317.476788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.476788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254509 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -97.944 Base-Backbone interact. energy: 0.601 local terms energy: -101.790626 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 8.778 (S_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: 47 Temperature: 0.644444 Total energy: -323.069710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.295466 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.774 local terms energy: -92.466358 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 0.688889 Total energy: -322.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874079 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.008 local terms energy: -97.528556 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -24.026 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 0.733333 Total energy: -280.259648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.259648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.927107 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -91.833 Base-Backbone interact. energy: -0.394 local terms energy: -93.898227 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 0.777778 Total energy: -268.916411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.916411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.361261 (E_RNA) where: Base-Base interactions energy: -195.027 where: short stacking energy: -72.862 Base-Backbone interact. energy: 0.470 local terms energy: -79.804682 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -12.320 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 0.822222 Total energy: -273.767836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.767836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785797 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.137 local terms energy: -83.099879 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 3.018 (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: 3 ===================================== Write number: 47 Temperature: 0.866667 Total energy: -265.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.941657 (E_RNA) where: Base-Base interactions energy: -186.663 where: short stacking energy: -72.141 Base-Backbone interact. energy: -0.006 local terms energy: -85.375840 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 0.911111 Total energy: -247.222696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.222696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.847038 (E_RNA) where: Base-Base interactions energy: -179.662 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.162 local terms energy: -72.663961 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 0.955556 Total energy: -218.367912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.749552 (E_RNA) where: Base-Base interactions energy: -142.441 where: short stacking energy: -56.989 Base-Backbone interact. energy: -0.159 local terms energy: -81.149314 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 5.382 (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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -203.149657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.149657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.336696 (E_RNA) where: Base-Base interactions energy: -138.186 where: short stacking energy: -46.469 Base-Backbone interact. energy: -0.669 local terms energy: -71.481441 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 7.187 (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: 2 ===================================== Write number: 48 Temperature: 0.600000 Total energy: -329.097579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.097579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.146352 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.426 local terms energy: -93.331817 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.644444 Total energy: -321.180635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.180635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.055356 (E_RNA) where: Base-Base interactions energy: -226.194 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.007 local terms energy: -103.853864 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 8.875 (S_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: 48 Temperature: 0.688889 Total energy: -318.585467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.585467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366314 (E_RNA) where: Base-Base interactions energy: -224.900 where: short stacking energy: -96.307 Base-Backbone interact. energy: -0.017 local terms energy: -99.449386 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 5.781 (S_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: 48 Temperature: 0.733333 Total energy: -277.625307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.625307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.993377 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.734 local terms energy: -95.317054 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 0.777778 Total energy: -278.834091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.834091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078365 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.096 local terms energy: -83.159093 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 0.822222 Total energy: -257.070222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.957092 (E_RNA) where: Base-Base interactions energy: -189.900 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.066 local terms energy: -71.990877 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 4.887 (S_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: 48 Temperature: 0.866667 Total energy: -275.854956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.854956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.167761 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.018 local terms energy: -93.647616 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 0.911111 Total energy: -249.860441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.860441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.845974 (E_RNA) where: Base-Base interactions energy: -175.177 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.566 local terms energy: -78.622285 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 0.955556 Total energy: -217.223321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.223321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.103019 (E_RNA) where: Base-Base interactions energy: -140.237 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.323 local terms energy: -81.542765 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 4.880 (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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -189.992092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.992092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.195959 (E_RNA) where: Base-Base interactions energy: -117.857 where: short stacking energy: -49.550 Base-Backbone interact. energy: -0.521 local terms energy: -77.817855 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -7.452 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: 2 ===================================== Write number: 49 Temperature: 0.600000 Total energy: -330.903383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.903383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720934 (E_RNA) where: Base-Base interactions energy: -229.704 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.317 local terms energy: -101.699891 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -18.726 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.644444 Total energy: -320.568042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.568042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.287648 (E_RNA) where: Base-Base interactions energy: -224.934 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.009 local terms energy: -101.344018 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 5.720 (S_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: 49 Temperature: 0.688889 Total energy: -305.504152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.283795 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.004 local terms energy: -95.593635 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 8.780 (S_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: 49 Temperature: 0.733333 Total energy: -284.216513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.216513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.034657 (E_RNA) where: Base-Base interactions energy: -210.007 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.357 local terms energy: -76.885308 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 0.777778 Total energy: -274.776163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.776163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.558836 (E_RNA) where: Base-Base interactions energy: -190.764 where: short stacking energy: -82.275 Base-Backbone interact. energy: 0.279 local terms energy: -91.074393 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 6.783 (S_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: 49 Temperature: 0.822222 Total energy: -273.931206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.931206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.207182 (E_RNA) where: Base-Base interactions energy: -193.496 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.018 local terms energy: -87.354163 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 0.866667 Total energy: -250.523715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.523715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.122910 (E_RNA) where: Base-Base interactions energy: -182.051 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.411 local terms energy: -73.660883 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -10.290 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 0.911111 Total energy: -247.404217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.404217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.824377 (E_RNA) where: Base-Base interactions energy: -184.150 where: short stacking energy: -72.290 Base-Backbone interact. energy: -0.341 local terms energy: -67.076494 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 0.955556 Total energy: -210.886358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.886358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.407654 (E_RNA) where: Base-Base interactions energy: -139.773 where: short stacking energy: -64.797 Base-Backbone interact. energy: -1.124 local terms energy: -77.594699 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -201.183883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.261245 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.462 local terms energy: -76.348808 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.600000 Total energy: -331.584001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.584001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.864811 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.893 local terms energy: -101.105354 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 1.281 (S_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: 50 Temperature: 0.644444 Total energy: -317.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.162075 (E_RNA) where: Base-Base interactions energy: -223.323 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.020 local terms energy: -99.818495 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 5.449 (S_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: 50 Temperature: 0.688889 Total energy: -304.094313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.094313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.898232 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.008 local terms energy: -94.281532 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 2.804 (S_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: 50 Temperature: 0.733333 Total energy: -282.229884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.229884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.910434 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -76.214 Base-Backbone interact. energy: -0.259 local terms energy: -80.698179 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 2.681 (S_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: 50 Temperature: 0.777778 Total energy: -264.919181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.919181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.794532 (E_RNA) where: Base-Base interactions energy: -184.211 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.259 local terms energy: -87.323900 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 6.875 (S_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: 50 Temperature: 0.822222 Total energy: -282.905844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.905844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.381915 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.020 local terms energy: -93.347601 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -19.087 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 0.866667 Total energy: -259.620937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.620937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.288540 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -71.116 Base-Backbone interact. energy: 0.167 local terms energy: -81.400478 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 0.911111 Total energy: -248.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.449769 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.372 local terms energy: -66.903725 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -12.660 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 0.955556 Total energy: -213.551792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.070253 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -59.492 Base-Backbone interact. energy: -0.507 local terms energy: -80.401141 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 7.518 (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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -194.209939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.209939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.877791 (E_RNA) where: Base-Base interactions energy: -126.397 where: short stacking energy: -58.337 Base-Backbone interact. energy: -0.400 local terms energy: -75.081174 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 7.668 (S_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: 51 Temperature: 0.600000 Total energy: -340.344816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.344816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.272626 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -93.783 Base-Backbone interact. energy: 0.238 local terms energy: -96.663061 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.928 (S_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: 0.644444 Total energy: -312.353623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.353623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.819558 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.053 local terms energy: -100.692776 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 2.466 (S_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: 51 Temperature: 0.688889 Total energy: -310.554861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.554861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.102566 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.038 local terms energy: -100.838953 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 6.548 (S_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: 51 Temperature: 0.733333 Total energy: -276.050204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.050204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270900 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.343 local terms energy: -92.375765 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 6.221 (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: 4 ===================================== Write number: 51 Temperature: 0.777778 Total energy: -293.081124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.081124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.108859 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.154 local terms energy: -86.410394 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 3.028 (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: 51 Temperature: 0.822222 Total energy: -277.731302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.731302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.837584 (E_RNA) where: Base-Base interactions energy: -199.752 where: short stacking energy: -92.587 Base-Backbone interact. energy: 0.454 local terms energy: -85.539672 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 7.106 (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: 8 ===================================== Write number: 51 Temperature: 0.866667 Total energy: -256.937423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.937423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.410179 (E_RNA) where: Base-Base interactions energy: -180.383 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.853 local terms energy: -80.616702 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 0.911111 Total energy: -237.358884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.358884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.603855 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -59.684 Base-Backbone interact. energy: 0.061 local terms energy: -70.955621 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 4.245 (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: 51 Temperature: 0.955556 Total energy: -216.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133768 (E_RNA) where: Base-Base interactions energy: -141.705 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.346 local terms energy: -82.082618 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -17.755 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -195.425717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.425717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.149027 (E_RNA) where: Base-Base interactions energy: -128.271 where: short stacking energy: -48.403 Base-Backbone interact. energy: -0.125 local terms energy: -75.753049 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 8.723 (S_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: 52 Temperature: 0.600000 Total energy: -338.752957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.752957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.197349 (E_RNA) where: Base-Base interactions energy: -236.468 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.708 local terms energy: -102.020617 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -19.103 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.644444 Total energy: -318.325271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.325271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.700056 (E_RNA) where: Base-Base interactions energy: -225.573 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.114 local terms energy: -93.013041 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -19.461 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 0.688889 Total energy: -310.144996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.402311 (E_RNA) where: Base-Base interactions energy: -218.451 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.029 local terms energy: -96.922857 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 5.257 (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: 3 ===================================== Write number: 52 Temperature: 0.733333 Total energy: -272.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.569741 (E_RNA) where: Base-Base interactions energy: -186.226 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.289 local terms energy: -93.551594 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 0.777778 Total energy: -281.627893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.627893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.605130 (E_RNA) where: Base-Base interactions energy: -199.737 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.508 local terms energy: -82.359630 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -11.282 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 0.822222 Total energy: -281.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.076211 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -93.648 Base-Backbone interact. energy: 0.268 local terms energy: -86.533346 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 0.866667 Total energy: -273.693572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.693572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.130783 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.090 local terms energy: -85.698133 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 0.911111 Total energy: -240.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.698804 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.463 local terms energy: -62.301460 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -6.048 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 0.955556 Total energy: -203.198523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.198523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.937126 (E_RNA) where: Base-Base interactions energy: -135.653 where: short stacking energy: -55.838 Base-Backbone interact. energy: -0.108 local terms energy: -76.175576 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 8.739 (S_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: 1.000000 Total energy: -212.650284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.650284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.966797 (E_RNA) where: Base-Base interactions energy: -132.104 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.108 local terms energy: -88.754178 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.348 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.600000 Total energy: -335.957111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.957111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755266 (E_RNA) where: Base-Base interactions energy: -234.592 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.880 local terms energy: -101.283444 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.798 (S_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: 0.644444 Total energy: -326.674237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.674237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853866 (E_RNA) where: Base-Base interactions energy: -225.056 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.677 local terms energy: -101.595020 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 0.688889 Total energy: -314.736442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.736442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345922 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.352 local terms energy: -96.933842 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 5.609 (S_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: 53 Temperature: 0.733333 Total energy: -278.954454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.954454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.918642 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.459 local terms energy: -84.704203 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 1.964 (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: 3 ===================================== Write number: 53 Temperature: 0.777778 Total energy: -267.780285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.780285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.472228 (E_RNA) where: Base-Base interactions energy: -177.654 where: short stacking energy: -76.499 Base-Backbone interact. energy: -0.391 local terms energy: -96.591574 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 0.822222 Total energy: -281.162781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.162781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.466464 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.142 local terms energy: -88.020879 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 6.304 (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: 53 Temperature: 0.866667 Total energy: -274.017565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.017565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.257260 (E_RNA) where: Base-Base interactions energy: -196.524 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.194 local terms energy: -82.805252 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 0.911111 Total energy: -251.885527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.885527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.994517 (E_RNA) where: Base-Base interactions energy: -196.260 where: short stacking energy: -70.193 Base-Backbone interact. energy: 1.400 local terms energy: -65.366502 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -5.816 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 0.955556 Total energy: -209.177711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.763847 (E_RNA) where: Base-Base interactions energy: -139.526 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.174 local terms energy: -74.829382 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -213.332405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.332405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.526147 (E_RNA) where: Base-Base interactions energy: -145.009 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.221 local terms energy: -74.295749 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -11.611 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.600000 Total energy: -335.026846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.026846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.621777 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -98.392 Base-Backbone interact. energy: -1.048 local terms energy: -92.235908 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -15.762 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.644444 Total energy: -330.535564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.259901 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -94.347 Base-Backbone interact. energy: 0.098 local terms energy: -103.549070 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.724 (S_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: 54 Temperature: 0.688889 Total energy: -311.286184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.286184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.497362 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.102 local terms energy: -97.154400 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 5.211 (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: 4 ===================================== Write number: 54 Temperature: 0.733333 Total energy: -293.112689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.112689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.991910 (E_RNA) where: Base-Base interactions energy: -214.163 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.315 local terms energy: -81.514081 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 2.879 (S_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: 54 Temperature: 0.777778 Total energy: -281.783029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.783029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.825329 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.184 local terms energy: -90.666839 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 0.822222 Total energy: -265.835214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.835214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.607327 (E_RNA) where: Base-Base interactions energy: -178.645 where: short stacking energy: -66.506 Base-Backbone interact. energy: -1.557 local terms energy: -90.486403 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 0.866667 Total energy: -281.478389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.478389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.568259 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.601 local terms energy: -87.626109 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 0.911111 Total energy: -258.529517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.529517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.624960 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -68.059 Base-Backbone interact. energy: -0.419 local terms energy: -68.629989 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 6.095 (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: 1 ===================================== Write number: 54 Temperature: 0.955556 Total energy: -229.949934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061770 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.177 local terms energy: -82.237143 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -213.234620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.638711 (E_RNA) where: Base-Base interactions energy: -144.820 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.227 local terms energy: -75.591496 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 7.404 (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: 2 ===================================== Write number: 55 Temperature: 0.600000 Total energy: -339.088654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.088654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.317305 (E_RNA) where: Base-Base interactions energy: -242.847 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.810 local terms energy: -95.660938 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -15.750 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.644444 Total energy: -330.323289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.323289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.703506 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.035 local terms energy: -99.537423 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -22.708 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 0.688889 Total energy: -306.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.459498 (E_RNA) where: Base-Base interactions energy: -212.929 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.035 local terms energy: -98.495178 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 4.981 (S_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: 55 Temperature: 0.733333 Total energy: -293.749185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.749185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518559 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.270 local terms energy: -85.878648 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 2.769 (S_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: 55 Temperature: 0.777778 Total energy: -275.311705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.311705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970348 (E_RNA) where: Base-Base interactions energy: -195.624 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.532 local terms energy: -85.646580 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 0.822222 Total energy: -281.906869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.906869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.053552 (E_RNA) where: Base-Base interactions energy: -199.036 where: short stacking energy: -80.613 Base-Backbone interact. energy: 1.575 local terms energy: -90.401849 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 0.866667 Total energy: -268.591911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.306641 (E_RNA) where: Base-Base interactions energy: -180.369 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.027 local terms energy: -94.910876 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -15.909 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 0.911111 Total energy: -256.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605618 (E_RNA) where: Base-Base interactions energy: -192.870 where: short stacking energy: -74.344 Base-Backbone interact. energy: 1.757 local terms energy: -70.491910 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 5.218 (S_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: 55 Temperature: 0.955556 Total energy: -227.719586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.719586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.059096 (E_RNA) where: Base-Base interactions energy: -164.026 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.085 local terms energy: -71.947814 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 8.340 (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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -216.716970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.716970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.796497 (E_RNA) where: Base-Base interactions energy: -134.006 where: short stacking energy: -57.955 Base-Backbone interact. energy: -0.258 local terms energy: -89.532658 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 7.080 (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: 56 Temperature: 0.600000 Total energy: -341.104906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.219378 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -98.041 Base-Backbone interact. energy: -0.398 local terms energy: -92.039110 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -17.826 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: 9 ===================================== Write number: 56 Temperature: 0.644444 Total energy: -330.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617008 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -96.403 Base-Backbone interact. energy: 0.203 local terms energy: -103.773998 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -20.786 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: 7 ===================================== Write number: 56 Temperature: 0.688889 Total energy: -321.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.176402 (E_RNA) where: Base-Base interactions energy: -228.004 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.019 local terms energy: -100.153287 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 6.190 (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: 4 ===================================== Write number: 56 Temperature: 0.733333 Total energy: -301.133362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.133362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.745957 (E_RNA) where: Base-Base interactions energy: -209.170 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.283 local terms energy: -94.584492 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 0.777778 Total energy: -288.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.621832 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -88.703 Base-Backbone interact. energy: 0.724 local terms energy: -86.135123 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 0.822222 Total energy: -276.459354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.607342 (E_RNA) where: Base-Base interactions energy: -197.972 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.421 local terms energy: -85.983629 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 0.866667 Total energy: -275.845434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.845434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.905096 (E_RNA) where: Base-Base interactions energy: -184.586 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.699 local terms energy: -95.745387 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 0.911111 Total energy: -254.546380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.546380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.039712 (E_RNA) where: Base-Base interactions energy: -189.781 where: short stacking energy: -69.683 Base-Backbone interact. energy: -1.079 local terms energy: -72.226434 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -4.334 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 0.955556 Total energy: -204.435023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.435023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.983634 (E_RNA) where: Base-Base interactions energy: -134.923 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.482 local terms energy: -74.895279 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -218.273152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.273152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.269916 (E_RNA) where: Base-Base interactions energy: -144.960 where: short stacking energy: -54.139 Base-Backbone interact. energy: 1.677 local terms energy: -82.907351 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.600000 Total energy: -343.172237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.561929 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -100.710 Base-Backbone interact. energy: -1.152 local terms energy: -97.972046 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -15.796 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: 57 Temperature: 0.644444 Total energy: -314.508424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.508424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.772179 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.247 local terms energy: -100.530181 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 6.264 (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: 9 ===================================== Write number: 57 Temperature: 0.688889 Total energy: -323.508100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.508100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.536964 (E_RNA) where: Base-Base interactions energy: -220.995 where: short stacking energy: -91.110 Base-Backbone interact. energy: -0.045 local terms energy: -102.947697 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 0.733333 Total energy: -301.082745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.039106 (E_RNA) where: Base-Base interactions energy: -214.992 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.240 local terms energy: -88.807440 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 2.956 (S_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: 57 Temperature: 0.777778 Total energy: -294.379971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.379971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194395 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.563 local terms energy: -91.302371 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 0.822222 Total energy: -277.034485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.428523 (E_RNA) where: Base-Base interactions energy: -196.167 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.632 local terms energy: -86.260293 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 0.866667 Total energy: -276.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.840075 (E_RNA) where: Base-Base interactions energy: -193.408 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.492 local terms energy: -90.777945 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 0.911111 Total energy: -203.479510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.479510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.904642 (E_RNA) where: Base-Base interactions energy: -131.436 where: short stacking energy: -55.340 Base-Backbone interact. energy: -0.545 local terms energy: -81.922783 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 10.425 (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: 10 ===================================== Write number: 57 Temperature: 0.955556 Total energy: -248.850752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.850752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368766 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -67.098 Base-Backbone interact. energy: 0.568 local terms energy: -77.300293 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 5.518 (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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -215.979680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866262 (E_RNA) where: Base-Base interactions energy: -143.063 where: short stacking energy: -56.459 Base-Backbone interact. energy: 0.459 local terms energy: -80.281272 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.600000 Total energy: -341.490041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.555381 (E_RNA) where: Base-Base interactions energy: -243.411 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.607 local terms energy: -97.537863 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -16.818 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: 58 Temperature: 0.644444 Total energy: -317.528170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.528170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.542565 (E_RNA) where: Base-Base interactions energy: -221.402 where: short stacking energy: -93.997 Base-Backbone interact. energy: -0.700 local terms energy: -101.441389 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -24.494 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 0.688889 Total energy: -291.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.966028 (E_RNA) where: Base-Base interactions energy: -208.708 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.644 local terms energy: -84.613806 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 2.216 (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: 9 ===================================== Write number: 58 Temperature: 0.733333 Total energy: -317.524568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.524568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.843623 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.222 local terms energy: -88.683381 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -18.867 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: 58 Temperature: 0.777778 Total energy: -279.542486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.542486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.783028 (E_RNA) where: Base-Base interactions energy: -192.791 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.504 local terms energy: -92.735462 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 0.822222 Total energy: -283.212736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.880300 (E_RNA) where: Base-Base interactions energy: -199.330 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.446 local terms energy: -88.389094 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 0.866667 Total energy: -273.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.719363 (E_RNA) where: Base-Base interactions energy: -190.913 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.191 local terms energy: -89.751925 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 7.505 (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: 5 ===================================== Write number: 58 Temperature: 0.911111 Total energy: -209.978134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.978134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.253933 (E_RNA) where: Base-Base interactions energy: -136.837 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.344 local terms energy: -82.496817 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 0.955556 Total energy: -252.429594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.429594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820925 (E_RNA) where: Base-Base interactions energy: -189.335 where: short stacking energy: -73.235 Base-Backbone interact. energy: 0.217 local terms energy: -68.702133 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 5.391 (S_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: 58 Temperature: 1.000000 Total energy: -218.461614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.461614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550188 (E_RNA) where: Base-Base interactions energy: -153.772 where: short stacking energy: -63.360 Base-Backbone interact. energy: 1.312 local terms energy: -73.090377 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 7.089 (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: 59 Temperature: 0.600000 Total energy: -340.713066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.713066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.888949 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.174 local terms energy: -95.587061 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -17.092 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: 59 Temperature: 0.644444 Total energy: -317.596182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764005 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.649 local terms energy: -100.049942 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 0.688889 Total energy: -293.541389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.541389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.937725 (E_RNA) where: Base-Base interactions energy: -202.479 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.337 local terms energy: -93.476910 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 0.733333 Total energy: -315.363436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.363436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.397436 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.002 local terms energy: -91.276723 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -19.026 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: 6 ===================================== Write number: 59 Temperature: 0.777778 Total energy: -287.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.673676 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.834 local terms energy: -95.600444 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 5.228 (S_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: 59 Temperature: 0.822222 Total energy: -271.826263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.826263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.832651 (E_RNA) where: Base-Base interactions energy: -182.055 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.314 local terms energy: -98.298450 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 0.866667 Total energy: -276.664226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.060810 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -85.328 Base-Backbone interact. energy: 1.277 local terms energy: -86.719910 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 0.911111 Total energy: -244.736664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.736664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.030701 (E_RNA) where: Base-Base interactions energy: -180.608 where: short stacking energy: -67.150 Base-Backbone interact. energy: 0.436 local terms energy: -68.858451 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 4.294 (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: 5 ===================================== Write number: 59 Temperature: 0.955556 Total energy: -212.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.904994 (E_RNA) where: Base-Base interactions energy: -145.872 where: short stacking energy: -59.198 Base-Backbone interact. energy: -1.185 local terms energy: -75.871113 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -206.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.602362 (E_RNA) where: Base-Base interactions energy: -145.826 where: short stacking energy: -59.626 Base-Backbone interact. energy: -0.284 local terms energy: -68.492011 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -11.565 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: 2 ===================================== Write number: 60 Temperature: 0.600000 Total energy: -345.072519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.072519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.520893 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -98.012 Base-Backbone interact. energy: -0.212 local terms energy: -96.083335 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -18.036 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.644444 Total energy: -316.864334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.845022 (E_RNA) where: Base-Base interactions energy: -218.127 where: short stacking energy: -91.560 Base-Backbone interact. energy: 0.801 local terms energy: -105.518681 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 5.981 (S_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: 60 Temperature: 0.688889 Total energy: -324.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.727095 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.054 local terms energy: -99.421123 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 0.733333 Total energy: -292.034154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.034154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.663268 (E_RNA) where: Base-Base interactions energy: -207.459 where: short stacking energy: -75.977 Base-Backbone interact. energy: -0.575 local terms energy: -86.629228 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 2.629 (S_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: 60 Temperature: 0.777778 Total energy: -285.654135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.141720 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.650 local terms energy: -91.780792 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -17.266 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 0.822222 Total energy: -276.112388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.112388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.907169 (E_RNA) where: Base-Base interactions energy: -190.234 where: short stacking energy: -77.622 Base-Backbone interact. energy: -1.131 local terms energy: -92.208429 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 0.866667 Total energy: -262.389582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.389582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.575077 (E_RNA) where: Base-Base interactions energy: -202.084 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.201 local terms energy: -65.289664 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -6.073 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 5.185 (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: 8 ===================================== Write number: 60 Temperature: 0.911111 Total energy: -287.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.295498 (E_RNA) where: Base-Base interactions energy: -203.267 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.499 local terms energy: -87.280264 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 0.955556 Total energy: -222.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.926753 (E_RNA) where: Base-Base interactions energy: -150.156 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.901 local terms energy: -81.966956 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 10.069 (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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -223.465084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.465084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.290990 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -57.254 Base-Backbone interact. energy: -0.282 local terms energy: -80.777376 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 9.826 (S_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: 61 Temperature: 0.600000 Total energy: -345.143495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.143495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.216087 (E_RNA) where: Base-Base interactions energy: -248.678 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.259 local terms energy: -96.279333 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -15.239 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: 61 Temperature: 0.644444 Total energy: -337.622115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.622115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929813 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.165 local terms energy: -106.136817 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 0.688889 Total energy: -320.822855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.822855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.868812 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.229 local terms energy: -95.849309 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 5.046 (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: 4 ===================================== Write number: 61 Temperature: 0.733333 Total energy: -292.734921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.734921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.037877 (E_RNA) where: Base-Base interactions energy: -215.786 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.454 local terms energy: -78.832148 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 0.777778 Total energy: -278.965636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.546329 (E_RNA) where: Base-Base interactions energy: -197.639 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.178 local terms energy: -85.743361 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 0.822222 Total energy: -286.656684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.656684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.639724 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.219 local terms energy: -90.266649 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 5.983 (S_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: 61 Temperature: 0.866667 Total energy: -264.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.584414 (E_RNA) where: Base-Base interactions energy: -203.363 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.068 local terms energy: -66.153474 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -5.549 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -12.491 Dist. restrs. and SS energy: 5.353 (S_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: 61 Temperature: 0.911111 Total energy: -280.636229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.874177 (E_RNA) where: Base-Base interactions energy: -198.618 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.405 local terms energy: -84.636845 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 0.955556 Total energy: -206.639637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.639637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.743205 (E_RNA) where: Base-Base interactions energy: -146.248 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.747 local terms energy: -69.747610 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 10.104 (S_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: 61 Temperature: 1.000000 Total energy: -229.870853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.870853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.255859 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.803 local terms energy: -76.194094 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 5.385 (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: 9 ===================================== Write number: 62 Temperature: 0.600000 Total energy: -336.585085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.585085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.195712 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -99.838 Base-Backbone interact. energy: 0.020 local terms energy: -105.614925 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -18.739 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: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.644444 Total energy: -341.118345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.201203 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -99.557 Base-Backbone interact. energy: -0.362 local terms energy: -91.923674 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -15.594 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: 4 ===================================== Write number: 62 Temperature: 0.688889 Total energy: -294.207278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592824 (E_RNA) where: Base-Base interactions energy: -205.826 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.601 local terms energy: -90.289364 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 0.733333 Total energy: -313.656923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.656923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.864546 (E_RNA) where: Base-Base interactions energy: -216.396 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.101 local terms energy: -102.554588 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 0.777778 Total energy: -278.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.220112 (E_RNA) where: Base-Base interactions energy: -193.796 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.097 local terms energy: -88.327616 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 3.647 (S_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: 62 Temperature: 0.822222 Total energy: -283.247257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.247257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.259229 (E_RNA) where: Base-Base interactions energy: -192.106 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.281 local terms energy: -97.871519 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -18.524 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 0.866667 Total energy: -270.174570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.174570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.956248 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -81.971 Base-Backbone interact. energy: -0.476 local terms energy: -80.380531 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 0.911111 Total energy: -261.223448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.223448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.205971 (E_RNA) where: Base-Base interactions energy: -197.972 where: short stacking energy: -72.311 Base-Backbone interact. energy: 2.593 local terms energy: -71.826544 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 5.983 (S_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: 0.955556 Total energy: -251.123195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.123195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.057921 (E_RNA) where: Base-Base interactions energy: -177.517 where: short stacking energy: -65.319 Base-Backbone interact. energy: -0.612 local terms energy: -80.238088 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -200.982187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.982187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.339449 (E_RNA) where: Base-Base interactions energy: -135.430 where: short stacking energy: -52.507 Base-Backbone interact. energy: -0.654 local terms energy: -72.354765 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.600000 Total energy: -337.490358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.490358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.890790 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.063 local terms energy: -105.951964 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.644444 Total energy: -339.893369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.893369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.042039 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.468 local terms energy: -96.337260 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -14.509 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: 4 ===================================== Write number: 63 Temperature: 0.688889 Total energy: -298.308817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.308817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.415714 (E_RNA) where: Base-Base interactions energy: -215.463 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.295 local terms energy: -85.658046 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 3.107 (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: 7 ===================================== Write number: 63 Temperature: 0.733333 Total energy: -307.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805271 (E_RNA) where: Base-Base interactions energy: -215.012 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.924 local terms energy: -96.937966 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 0.777778 Total energy: -288.602492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.602492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.078954 (E_RNA) where: Base-Base interactions energy: -207.301 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.136 local terms energy: -84.641930 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 3.476 (S_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: 63 Temperature: 0.822222 Total energy: -270.498878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.498878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.629196 (E_RNA) where: Base-Base interactions energy: -183.908 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.282 local terms energy: -91.540106 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 0.866667 Total energy: -280.467229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.467229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.742582 (E_RNA) where: Base-Base interactions energy: -190.569 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.772 local terms energy: -93.401461 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 4.275 (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: 1 ===================================== Write number: 63 Temperature: 0.911111 Total energy: -253.546729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.546729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.046788 (E_RNA) where: Base-Base interactions energy: -183.067 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.685 local terms energy: -77.294689 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 7.500 (S_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: 63 Temperature: 0.955556 Total energy: -258.710086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.710086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.743727 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -69.167 Base-Backbone interact. energy: -0.311 local terms energy: -76.871215 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 7.034 (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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -206.410467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.410467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.406399 (E_RNA) where: Base-Base interactions energy: -138.379 where: short stacking energy: -54.752 Base-Backbone interact. energy: -1.103 local terms energy: -75.655314 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 7.996 (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: 2 ===================================== Write number: 64 Temperature: 0.600000 Total energy: -345.873856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.873856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.023622 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.510 local terms energy: -97.068733 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -14.441 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: 64 Temperature: 0.644444 Total energy: -339.497998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.695036 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.040 local terms energy: -108.198989 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 0.688889 Total energy: -311.311483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.311483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.719034 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.191 local terms energy: -97.192948 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -25.588 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 0.733333 Total energy: -293.791192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.791192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.303198 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.253 local terms energy: -89.156005 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 2.512 (S_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: 64 Temperature: 0.777778 Total energy: -288.935214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.935214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.043746 (E_RNA) where: Base-Base interactions energy: -206.651 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.381 local terms energy: -85.141280 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 0.822222 Total energy: -294.719420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.719420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.101726 (E_RNA) where: Base-Base interactions energy: -208.658 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.038 local terms energy: -90.968549 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 0.866667 Total energy: -275.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.162356 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -83.502 Base-Backbone interact. energy: -0.472 local terms energy: -94.911782 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 5.317 (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: 1 ===================================== Write number: 64 Temperature: 0.911111 Total energy: -253.946621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.946621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.594165 (E_RNA) where: Base-Base interactions energy: -177.101 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.182 local terms energy: -85.545566 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 0.955556 Total energy: -242.030569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.030569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.063485 (E_RNA) where: Base-Base interactions energy: -178.018 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.412 local terms energy: -68.769832 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -211.862739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.862739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.713878 (E_RNA) where: Base-Base interactions energy: -143.050 where: short stacking energy: -57.785 Base-Backbone interact. energy: -0.210 local terms energy: -76.628059 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.600000 Total energy: -341.975023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011544 (E_RNA) where: Base-Base interactions energy: -248.394 where: short stacking energy: -96.587 Base-Backbone interact. energy: -1.018 local terms energy: -92.599022 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -13.172 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: 9 ===================================== Write number: 65 Temperature: 0.644444 Total energy: -328.839708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.249964 (E_RNA) where: Base-Base interactions energy: -236.238 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.330 local terms energy: -93.668407 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 0.688889 Total energy: -316.329127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.329127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591498 (E_RNA) where: Base-Base interactions energy: -224.770 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.055 local terms energy: -96.766292 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 5.262 (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: 8 ===================================== Write number: 65 Temperature: 0.733333 Total energy: -292.821774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.821774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.546928 (E_RNA) where: Base-Base interactions energy: -203.062 where: short stacking energy: -84.074 Base-Backbone interact. energy: -1.220 local terms energy: -90.887543 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 0.777778 Total energy: -280.436475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.436475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.030454 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -75.687 Base-Backbone interact. energy: -0.546 local terms energy: -90.717612 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 2.594 (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: 6 ===================================== Write number: 65 Temperature: 0.822222 Total energy: -290.331980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.331980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.729655 (E_RNA) where: Base-Base interactions energy: -202.157 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.200 local terms energy: -92.791172 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 0.866667 Total energy: -280.059678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.059678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.110223 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.831 local terms energy: -92.589635 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 7.051 (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: 10 ===================================== Write number: 65 Temperature: 0.911111 Total energy: -253.632012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.632012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.691231 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.461 local terms energy: -71.570304 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 0.955556 Total energy: -262.217221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.217221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.783370 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.200 local terms energy: -84.696427 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 5.566 (S_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: 65 Temperature: 1.000000 Total energy: -201.019269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.019269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.023314 (E_RNA) where: Base-Base interactions energy: -133.668 where: short stacking energy: -45.596 Base-Backbone interact. energy: -1.706 local terms energy: -71.070960 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.600000 Total energy: -339.719644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.719644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.894412 (E_RNA) where: Base-Base interactions energy: -246.934 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.587 local terms energy: -92.373997 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -15.608 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: 66 Temperature: 0.644444 Total energy: -330.265964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.265964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.308603 (E_RNA) where: Base-Base interactions energy: -227.963 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.342 local terms energy: -102.678185 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 0.688889 Total energy: -295.770174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.796490 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -84.422 Base-Backbone interact. energy: 0.156 local terms energy: -96.340186 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 0.733333 Total energy: -308.473106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.473106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.211160 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -91.076 Base-Backbone interact. energy: -0.247 local terms energy: -97.276521 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 4.738 (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: 6 ===================================== Write number: 66 Temperature: 0.777778 Total energy: -286.536202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.536202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.981750 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.630 local terms energy: -94.745395 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 0.822222 Total energy: -282.575836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.575836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.322580 (E_RNA) where: Base-Base interactions energy: -200.952 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.577 local terms energy: -83.793857 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -12.136 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: 7, replica: 10 ===================================== Write number: 66 Temperature: 0.866667 Total energy: -262.501195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.501195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.967455 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.374 local terms energy: -67.308868 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 0.911111 Total energy: -283.368394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.368394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.798277 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -90.966 Base-Backbone interact. energy: -0.742 local terms energy: -89.993790 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 6.430 (S_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: 66 Temperature: 0.955556 Total energy: -266.941217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.941217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.155004 (E_RNA) where: Base-Base interactions energy: -194.826 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.200 local terms energy: -79.128723 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 7.214 (S_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: 66 Temperature: 1.000000 Total energy: -223.207569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.207569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.823073 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -59.970 Base-Backbone interact. energy: -0.921 local terms energy: -72.419574 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.600000 Total energy: -344.031807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.031807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.148284 (E_RNA) where: Base-Base interactions energy: -253.720 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.618 local terms energy: -89.810492 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -13.599 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: 9 ===================================== Write number: 67 Temperature: 0.644444 Total energy: -328.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.768496 (E_RNA) where: Base-Base interactions energy: -228.435 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.100 local terms energy: -100.322971 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 0.688889 Total energy: -299.354920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.354920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.406312 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -89.707 Base-Backbone interact. energy: 0.326 local terms energy: -91.752158 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 0.733333 Total energy: -317.656122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.444991 (E_RNA) where: Base-Base interactions energy: -222.811 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.487 local terms energy: -99.146526 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 4.789 (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: 6 ===================================== Write number: 67 Temperature: 0.777778 Total energy: -291.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.728887 (E_RNA) where: Base-Base interactions energy: -208.560 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.105 local terms energy: -90.063646 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 7.496 (S_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: 67 Temperature: 0.822222 Total energy: -278.386795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.386795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.146569 (E_RNA) where: Base-Base interactions energy: -198.923 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.209 local terms energy: -82.014239 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 2.760 (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: 10 ===================================== Write number: 67 Temperature: 0.866667 Total energy: -260.484549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.484549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.377559 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.490 local terms energy: -70.438554 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 0.911111 Total energy: -279.156014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.156014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.780427 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.132 local terms energy: -88.006859 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 7.624 (S_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: 67 Temperature: 0.955556 Total energy: -274.505406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.505406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.708698 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.868 local terms energy: -90.469576 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 4.203 (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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -217.896778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.896778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.840664 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -57.260 Base-Backbone interact. energy: -2.539 local terms energy: -69.738711 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.600000 Total energy: -332.634079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.818247 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.062 local terms energy: -100.602288 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.644444 Total energy: -341.777806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.777806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.855323 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -92.151 Base-Backbone interact. energy: 0.131 local terms energy: -94.857107 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -13.785 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: 7 ===================================== Write number: 68 Temperature: 0.688889 Total energy: -314.193332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.699179 (E_RNA) where: Base-Base interactions energy: -220.434 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.389 local terms energy: -97.875936 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 4.506 (S_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: 68 Temperature: 0.733333 Total energy: -297.027050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.530984 (E_RNA) where: Base-Base interactions energy: -205.997 where: short stacking energy: -88.275 Base-Backbone interact. energy: 0.081 local terms energy: -93.877190 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 0.777778 Total energy: -286.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.853545 (E_RNA) where: Base-Base interactions energy: -201.515 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.419 local terms energy: -90.919788 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -18.101 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 0.822222 Total energy: -280.279431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.279431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310302 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.300 local terms energy: -80.657404 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 3.031 (S_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: 68 Temperature: 0.866667 Total energy: -286.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.630165 (E_RNA) where: Base-Base interactions energy: -191.969 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.047 local terms energy: -98.614197 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 3.651 (S_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: 68 Temperature: 0.911111 Total energy: -251.728946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.728946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.973794 (E_RNA) where: Base-Base interactions energy: -190.346 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.404 local terms energy: -67.885382 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -2.583 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 0.955556 Total energy: -276.567951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.567951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.852878 (E_RNA) where: Base-Base interactions energy: -188.715 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.097 local terms energy: -94.041072 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -19.118 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -222.949664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.949664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.592506 (E_RNA) where: Base-Base interactions energy: -158.196 where: short stacking energy: -69.929 Base-Backbone interact. energy: -0.550 local terms energy: -69.627786 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.600000 Total energy: -336.992775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.196568 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.059 local terms energy: -105.901030 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.644444 Total energy: -340.759185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.759185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210357 (E_RNA) where: Base-Base interactions energy: -242.584 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.119 local terms energy: -98.506526 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -15.283 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 0.688889 Total energy: -312.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.591619 (E_RNA) where: Base-Base interactions energy: -220.197 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.371 local terms energy: -96.023795 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 4.268 (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: 6 ===================================== Write number: 69 Temperature: 0.733333 Total energy: -277.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865655 (E_RNA) where: Base-Base interactions energy: -189.193 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.221 local terms energy: -94.164968 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 0.777778 Total energy: -293.701060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.937299 (E_RNA) where: Base-Base interactions energy: -210.778 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.388 local terms energy: -85.073837 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 0.822222 Total energy: -273.899379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.665505 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.317 local terms energy: -88.483348 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -20.023 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 0.866667 Total energy: -272.973348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.973348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.715330 (E_RNA) where: Base-Base interactions energy: -197.649 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.072 local terms energy: -82.497178 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 0.911111 Total energy: -268.384751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.384751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.091248 (E_RNA) where: Base-Base interactions energy: -177.291 where: short stacking energy: -67.713 Base-Backbone interact. energy: -0.277 local terms energy: -95.523889 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 4.706 (S_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: 69 Temperature: 0.955556 Total energy: -233.869065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.272018 (E_RNA) where: Base-Base interactions energy: -184.034 where: short stacking energy: -59.000 Base-Backbone interact. energy: -0.343 local terms energy: -56.719437 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -233.025121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.025121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.537790 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.173 local terms energy: -80.603236 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.600000 Total energy: -333.492606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.625210 (E_RNA) where: Base-Base interactions energy: -241.630 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.057 local terms energy: -91.938465 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -14.652 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: 9 ===================================== Write number: 70 Temperature: 0.644444 Total energy: -329.638137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.638137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.858451 (E_RNA) where: Base-Base interactions energy: -234.120 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.075 local terms energy: -96.476462 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 0.688889 Total energy: -307.165055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.165055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.518001 (E_RNA) where: Base-Base interactions energy: -215.674 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.416 local terms energy: -96.427888 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 5.353 (S_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: 70 Temperature: 0.733333 Total energy: -276.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.783729 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.261 local terms energy: -82.257263 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -16.409 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 0.777778 Total energy: -291.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.379259 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.470 local terms energy: -91.120658 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 1.726 (S_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: 70 Temperature: 0.822222 Total energy: -284.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.602378 (E_RNA) where: Base-Base interactions energy: -198.307 where: short stacking energy: -83.868 Base-Backbone interact. energy: -0.099 local terms energy: -92.196540 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -20.194 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 0.866667 Total energy: -267.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.601379 (E_RNA) where: Base-Base interactions energy: -172.722 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.487 local terms energy: -98.392263 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 4.454 (S_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: 70 Temperature: 0.911111 Total energy: -259.575703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.575703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972899 (E_RNA) where: Base-Base interactions energy: -181.403 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.470 local terms energy: -80.100298 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 2.397 (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: 5 ===================================== Write number: 70 Temperature: 0.955556 Total energy: -224.778783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.576914 (E_RNA) where: Base-Base interactions energy: -161.302 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.894 local terms energy: -68.451739 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -239.776697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.776697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483281 (E_RNA) where: Base-Base interactions energy: -178.134 where: short stacking energy: -63.649 Base-Backbone interact. energy: -0.833 local terms energy: -67.616277 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.600000 Total energy: -343.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.710089 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.054 local terms energy: -93.314249 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -15.233 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: 71 Temperature: 0.644444 Total energy: -315.925199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.925199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187673 (E_RNA) where: Base-Base interactions energy: -222.721 where: short stacking energy: -96.920 Base-Backbone interact. energy: -0.039 local terms energy: -98.693229 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 0.688889 Total energy: -333.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.677164 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.178 local terms energy: -100.483370 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 0.733333 Total energy: -296.076781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.076781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.851791 (E_RNA) where: Base-Base interactions energy: -207.534 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.292 local terms energy: -91.547948 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 0.777778 Total energy: -281.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.346706 (E_RNA) where: Base-Base interactions energy: -197.797 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.272 local terms energy: -89.304601 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 0.822222 Total energy: -287.892816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.892816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.870530 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.101 local terms energy: -91.270198 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 6.978 (S_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: 71 Temperature: 0.866667 Total energy: -271.541830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.805436 (E_RNA) where: Base-Base interactions energy: -177.826 where: short stacking energy: -75.825 Base-Backbone interact. energy: -1.101 local terms energy: -95.878956 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 3.264 (S_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: 71 Temperature: 0.911111 Total energy: -276.581109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.713415 (E_RNA) where: Base-Base interactions energy: -184.001 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.270 local terms energy: -95.442464 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 3.132 (S_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: 71 Temperature: 0.955556 Total energy: -219.665855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.665855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.867072 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -64.554 Base-Backbone interact. energy: -1.071 local terms energy: -68.787889 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -243.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.067757 (E_RNA) where: Base-Base interactions energy: -189.370 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.460 local terms energy: -59.853519 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -5.667 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 5.985 (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: 7 ===================================== Write number: 72 Temperature: 0.600000 Total energy: -312.577013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.577013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.166741 (E_RNA) where: Base-Base interactions energy: -219.718 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.033 local terms energy: -98.415815 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 5.590 (S_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: 72 Temperature: 0.644444 Total energy: -338.556955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.556955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.692685 (E_RNA) where: Base-Base interactions energy: -249.846 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.245 local terms energy: -88.601047 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -14.776 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: 72 Temperature: 0.688889 Total energy: -331.424163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.424163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.537220 (E_RNA) where: Base-Base interactions energy: -235.004 where: short stacking energy: -105.609 Base-Backbone interact. energy: 0.480 local terms energy: -97.469316 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 0.733333 Total energy: -293.396350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.396350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.041689 (E_RNA) where: Base-Base interactions energy: -208.605 where: short stacking energy: -88.467 Base-Backbone interact. energy: 0.163 local terms energy: -88.364799 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 0.777778 Total energy: -279.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.642490 (E_RNA) where: Base-Base interactions energy: -192.864 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.441 local terms energy: -91.361393 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 0.822222 Total energy: -284.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.082485 (E_RNA) where: Base-Base interactions energy: -203.033 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.906 local terms energy: -89.143306 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 8.781 (S_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: 72 Temperature: 0.866667 Total energy: -282.030254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.030254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.738986 (E_RNA) where: Base-Base interactions energy: -194.530 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.598 local terms energy: -90.610853 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 3.709 (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: 3 ===================================== Write number: 72 Temperature: 0.911111 Total energy: -278.421509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.421509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.954241 (E_RNA) where: Base-Base interactions energy: -181.546 where: short stacking energy: -82.245 Base-Backbone interact. energy: -0.476 local terms energy: -101.061392 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 0.955556 Total energy: -251.191861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.191861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.453641 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.622 local terms energy: -63.669193 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -224.078839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.078839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.001702 (E_RNA) where: Base-Base interactions energy: -157.561 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.324 local terms energy: -72.901245 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 5.923 (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: 7 ===================================== Write number: 73 Temperature: 0.600000 Total energy: -321.847389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.847389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.896965 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -101.066 Base-Backbone interact. energy: 0.567 local terms energy: -104.415393 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -24.781 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.644444 Total energy: -331.520828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.520828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720568 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -91.669 Base-Backbone interact. energy: 0.201 local terms energy: -104.814404 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 0.688889 Total energy: -340.505228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.505228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.842449 (E_RNA) where: Base-Base interactions energy: -246.720 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.865 local terms energy: -93.257752 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -12.581 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: 6 ===================================== Write number: 73 Temperature: 0.733333 Total energy: -283.288205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.288205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.145026 (E_RNA) where: Base-Base interactions energy: -199.957 where: short stacking energy: -79.431 Base-Backbone interact. energy: -1.461 local terms energy: -86.969789 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 4.857 (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: 8 ===================================== Write number: 73 Temperature: 0.777778 Total energy: -294.030744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.633474 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -85.019 Base-Backbone interact. energy: 0.906 local terms energy: -86.398369 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 0.822222 Total energy: -277.927444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.927444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.096330 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -79.540 Base-Backbone interact. energy: -1.211 local terms energy: -84.298512 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 3.169 (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: 73 Temperature: 0.866667 Total energy: -277.647527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.647527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.965999 (E_RNA) where: Base-Base interactions energy: -195.025 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.111 local terms energy: -89.830557 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -21.571 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 0.911111 Total energy: -254.617214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.617214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.392678 (E_RNA) where: Base-Base interactions energy: -186.366 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.304 local terms energy: -76.664396 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 0.955556 Total energy: -262.519690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.519690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.215290 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -68.963 Base-Backbone interact. energy: 0.047 local terms energy: -89.591359 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 3.696 (S_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: 73 Temperature: 1.000000 Total energy: -219.163349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.163349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.970465 (E_RNA) where: Base-Base interactions energy: -147.289 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.828 local terms energy: -76.272391 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.600000 Total energy: -333.485892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.485892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485892 (E_RNA) where: Base-Base interactions energy: -233.489 where: short stacking energy: -96.949 Base-Backbone interact. energy: 0.336 local terms energy: -100.984651 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -18.645 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.644444 Total energy: -315.128800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.128800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.488379 (E_RNA) where: Base-Base interactions energy: -223.429 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.122 local terms energy: -97.949321 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 0.688889 Total energy: -332.966175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.966175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.018060 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.307 local terms energy: -87.071335 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -13.666 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: 74 Temperature: 0.733333 Total energy: -282.020151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.020151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051419 (E_RNA) where: Base-Base interactions energy: -202.509 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.313 local terms energy: -83.228844 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 4.031 (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: 74 Temperature: 0.777778 Total energy: -294.024635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.024635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.539710 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.358 local terms energy: -86.574399 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 0.822222 Total energy: -291.631772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.631772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.919096 (E_RNA) where: Base-Base interactions energy: -199.504 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.131 local terms energy: -93.283968 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 1.287 (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: 1 ===================================== Write number: 74 Temperature: 0.866667 Total energy: -279.642231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.642231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.411840 (E_RNA) where: Base-Base interactions energy: -199.784 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.414 local terms energy: -84.214513 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 4.770 (S_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: 74 Temperature: 0.911111 Total energy: -239.823913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.823913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.502688 (E_RNA) where: Base-Base interactions energy: -184.733 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.259 local terms energy: -66.597933 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 0.955556 Total energy: -261.363156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.363156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.222400 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.490 local terms energy: -99.998075 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 4.859 (S_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: 74 Temperature: 1.000000 Total energy: -215.123043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.123043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.201022 (E_RNA) where: Base-Base interactions energy: -149.722 where: short stacking energy: -51.191 Base-Backbone interact. energy: -1.122 local terms energy: -70.489098 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.600000 Total energy: -332.244070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.483348 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -98.035 Base-Backbone interact. energy: -1.434 local terms energy: -99.935753 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.644444 Total energy: -338.088327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.088327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.133872 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -95.338 Base-Backbone interact. energy: -1.064 local terms energy: -94.901823 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -14.248 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: 75 Temperature: 0.688889 Total energy: -304.845525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.845525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.628082 (E_RNA) where: Base-Base interactions energy: -210.627 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.625 local terms energy: -98.384371 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 0.733333 Total energy: -293.771820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.771820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.155102 (E_RNA) where: Base-Base interactions energy: -218.192 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.462 local terms energy: -79.102114 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 0.777778 Total energy: -286.642665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.642665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.534205 (E_RNA) where: Base-Base interactions energy: -206.444 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.118 local terms energy: -84.971656 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 4.892 (S_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: 75 Temperature: 0.822222 Total energy: -293.721216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.721216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443237 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -81.371 Base-Backbone interact. energy: -0.142 local terms energy: -95.832037 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.722 (S_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: 75 Temperature: 0.866667 Total energy: -277.662386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.662386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.924007 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.661 local terms energy: -86.604909 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 0.911111 Total energy: -261.767159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.767159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.910047 (E_RNA) where: Base-Base interactions energy: -177.545 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.621 local terms energy: -84.744156 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 1.143 (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: 10 ===================================== Write number: 75 Temperature: 0.955556 Total energy: -234.240272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.240272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.015828 (E_RNA) where: Base-Base interactions energy: -180.440 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.264 local terms energy: -63.937248 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -217.163500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.654376 (E_RNA) where: Base-Base interactions energy: -151.576 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.648 local terms energy: -71.719267 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.600000 Total energy: -348.527689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673173 (E_RNA) where: Base-Base interactions energy: -251.191 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.627 local terms energy: -96.855765 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -13.138 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: 9 ===================================== Write number: 76 Temperature: 0.644444 Total energy: -337.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.055260 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -102.380 Base-Backbone interact. energy: 0.090 local terms energy: -96.328598 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 0.688889 Total energy: -306.454297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.454297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.732202 (E_RNA) where: Base-Base interactions energy: -213.829 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.151 local terms energy: -98.865518 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 0.733333 Total energy: -292.163341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.552040 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.322 local terms energy: -82.356262 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 0.777778 Total energy: -282.006791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.006791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.642686 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -84.691 Base-Backbone interact. energy: -0.144 local terms energy: -88.563404 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 1.636 (S_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: 76 Temperature: 0.822222 Total energy: -274.086252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.849804 (E_RNA) where: Base-Base interactions energy: -194.353 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.135 local terms energy: -86.362571 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 6.764 (S_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: 0.866667 Total energy: -274.929438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.929438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.104034 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.765 local terms energy: -86.139786 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 6.175 (S_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: 76 Temperature: 0.911111 Total energy: -278.094838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.094838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.582131 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.081 local terms energy: -94.810487 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 3.487 (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: 5 ===================================== Write number: 76 Temperature: 0.955556 Total energy: -229.964748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.964748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.106805 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -59.675 Base-Backbone interact. energy: -1.137 local terms energy: -71.399222 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -243.585010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.585010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.962639 (E_RNA) where: Base-Base interactions energy: -184.567 where: short stacking energy: -68.302 Base-Backbone interact. energy: -0.606 local terms energy: -68.878949 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.600000 Total energy: -345.674641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.674641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.935517 (E_RNA) where: Base-Base interactions energy: -248.075 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.613 local terms energy: -97.247675 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -12.519 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: 9 ===================================== Write number: 77 Temperature: 0.644444 Total energy: -331.594271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.594271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.713960 (E_RNA) where: Base-Base interactions energy: -233.998 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.302 local terms energy: -97.414299 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -19.239 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: 77 Temperature: 0.688889 Total energy: -301.168961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264495 (E_RNA) where: Base-Base interactions energy: -216.303 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.073 local terms energy: -90.556383 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 0.733333 Total energy: -300.565770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.565770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.321955 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.177 local terms energy: -86.897383 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 0.777778 Total energy: -293.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.123008 (E_RNA) where: Base-Base interactions energy: -203.627 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.017 local terms energy: -92.478747 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 2.728 (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: 1 ===================================== Write number: 77 Temperature: 0.822222 Total energy: -281.692547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.692547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.121764 (E_RNA) where: Base-Base interactions energy: -200.461 where: short stacking energy: -81.675 Base-Backbone interact. energy: -0.523 local terms energy: -87.136821 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -18.952 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 0.866667 Total energy: -275.044119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.044119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.737765 (E_RNA) where: Base-Base interactions energy: -191.768 where: short stacking energy: -85.429 Base-Backbone interact. energy: 0.079 local terms energy: -91.048127 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 7.694 (S_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: 77 Temperature: 0.911111 Total energy: -271.053020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.053020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.107910 (E_RNA) where: Base-Base interactions energy: -179.170 where: short stacking energy: -83.495 Base-Backbone interact. energy: -0.912 local terms energy: -94.025648 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -24.820 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 0.955556 Total energy: -233.432739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.432739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.449103 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.434 local terms energy: -70.572969 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -244.865696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.865696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.654429 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.915 local terms energy: -71.680724 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.600000 Total energy: -343.183730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.183730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.270716 (E_RNA) where: Base-Base interactions energy: -249.590 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.681 local terms energy: -92.999946 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -12.842 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: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.644444 Total energy: -327.457369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.457369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.595999 (E_RNA) where: Base-Base interactions energy: -236.968 where: short stacking energy: -102.511 Base-Backbone interact. energy: 0.729 local terms energy: -91.382262 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.139 (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: 7 ===================================== Write number: 78 Temperature: 0.688889 Total energy: -304.815272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.002389 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.147 local terms energy: -100.617700 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 6.187 (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: 8 ===================================== Write number: 78 Temperature: 0.733333 Total energy: -298.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.364802 (E_RNA) where: Base-Base interactions energy: -209.725 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.926 local terms energy: -92.348486 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 0.777778 Total energy: -294.096680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.096680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.118068 (E_RNA) where: Base-Base interactions energy: -202.414 where: short stacking energy: -90.833 Base-Backbone interact. energy: -0.144 local terms energy: -93.560285 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 2.021 (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: 1 ===================================== Write number: 78 Temperature: 0.822222 Total energy: -289.942820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.942820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.455362 (E_RNA) where: Base-Base interactions energy: -205.292 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.267 local terms energy: -90.896192 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 6.513 (S_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: 78 Temperature: 0.866667 Total energy: -271.079291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.079291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.652752 (E_RNA) where: Base-Base interactions energy: -175.738 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.548 local terms energy: -99.366670 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 4.573 (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: 6 ===================================== Write number: 78 Temperature: 0.911111 Total energy: -270.918097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.918097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.869062 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -76.989 Base-Backbone interact. energy: 1.024 local terms energy: -91.759219 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 5.951 (S_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: 0.955556 Total energy: -254.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.112435 (E_RNA) where: Base-Base interactions energy: -188.994 where: short stacking energy: -76.295 Base-Backbone interact. energy: -0.345 local terms energy: -74.573569 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -227.034819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.034819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.713976 (E_RNA) where: Base-Base interactions energy: -156.073 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.196 local terms energy: -77.299295 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.600000 Total energy: -347.894291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.894291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.067025 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.652 local terms energy: -96.009885 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -13.043 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: 9 ===================================== Write number: 79 Temperature: 0.644444 Total energy: -328.658230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.658230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.056941 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.801 local terms energy: -92.466904 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -19.406 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 0.688889 Total energy: -307.194000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498703 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.128 local terms energy: -97.566600 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 6.305 (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: 4 ===================================== Write number: 79 Temperature: 0.733333 Total energy: -286.935064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.935064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.512636 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -86.273 Base-Backbone interact. energy: -0.185 local terms energy: -94.585702 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 1.578 (S_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: 79 Temperature: 0.777778 Total energy: -301.103139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.103139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.964855 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -93.738 Base-Backbone interact. energy: 0.501 local terms energy: -84.119792 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 0.822222 Total energy: -286.572533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.572533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.258073 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.752 local terms energy: -98.962862 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 0.866667 Total energy: -291.916273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.916273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.506304 (E_RNA) where: Base-Base interactions energy: -201.498 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.168 local terms energy: -97.840741 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -17.989 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 0.911111 Total energy: -269.489236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.489236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.619069 (E_RNA) where: Base-Base interactions energy: -184.655 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.356 local terms energy: -90.608266 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 6.130 (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: 10 ===================================== Write number: 79 Temperature: 0.955556 Total energy: -251.992521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.992521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.610031 (E_RNA) where: Base-Base interactions energy: -184.115 where: short stacking energy: -66.936 Base-Backbone interact. energy: 0.178 local terms energy: -76.687898 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -231.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.959309 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -61.997 Base-Backbone interact. energy: -0.336 local terms energy: -82.383705 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.600000 Total energy: -350.482030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.488034 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.484 local terms energy: -95.833550 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -16.096 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: 9 ===================================== Write number: 80 Temperature: 0.644444 Total energy: -331.806322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.027979 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.043 local terms energy: -95.088992 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 0.688889 Total energy: -305.802820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.150352 (E_RNA) where: Base-Base interactions energy: -219.694 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.052 local terms energy: -91.404400 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 5.348 (S_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: 80 Temperature: 0.733333 Total energy: -290.911567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.073854 (E_RNA) where: Base-Base interactions energy: -199.212 where: short stacking energy: -82.744 Base-Backbone interact. energy: 0.516 local terms energy: -93.377857 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 1.162 (S_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: 80 Temperature: 0.777778 Total energy: -291.013986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.013986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.842467 (E_RNA) where: Base-Base interactions energy: -194.152 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.333 local terms energy: -103.139803 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 0.822222 Total energy: -295.439574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.439574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.776323 (E_RNA) where: Base-Base interactions energy: -204.890 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.198 local terms energy: -93.879013 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 0.866667 Total energy: -285.162038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.162038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.999958 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.331 local terms energy: -88.673009 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 6.838 (S_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: 80 Temperature: 0.911111 Total energy: -265.370046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.370046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.378166 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.007 local terms energy: -88.775677 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -18.332 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: 10 ===================================== Write number: 80 Temperature: 0.955556 Total energy: -253.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.198492 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -76.978 Base-Backbone interact. energy: 0.998 local terms energy: -69.430888 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -231.047217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.695636 (E_RNA) where: Base-Base interactions energy: -153.508 where: short stacking energy: -62.611 Base-Backbone interact. energy: -1.071 local terms energy: -83.443028 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.600000 Total energy: -343.650631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.650631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.736699 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.515 local terms energy: -98.026268 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -16.839 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: 9 ===================================== Write number: 81 Temperature: 0.644444 Total energy: -331.670011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.670011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042839 (E_RNA) where: Base-Base interactions energy: -237.790 where: short stacking energy: -102.099 Base-Backbone interact. energy: -0.348 local terms energy: -95.041247 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 0.688889 Total energy: -301.688913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.688913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.907992 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.073 local terms energy: -94.995909 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 6.219 (S_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: 81 Temperature: 0.733333 Total energy: -300.948153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.948153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.760603 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -90.414 Base-Backbone interact. energy: 0.283 local terms energy: -95.584338 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.812 (S_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: 81 Temperature: 0.777778 Total energy: -282.079977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.079977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.974716 (E_RNA) where: Base-Base interactions energy: -186.454 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.085 local terms energy: -98.435766 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 2.895 (S_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: 81 Temperature: 0.822222 Total energy: -294.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.661809 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.074 local terms energy: -92.806381 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 0.866667 Total energy: -283.943955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.937669 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -82.476 Base-Backbone interact. energy: 0.716 local terms energy: -85.436894 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 5.994 (S_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: 81 Temperature: 0.911111 Total energy: -265.990217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.990217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.923489 (E_RNA) where: Base-Base interactions energy: -203.226 where: short stacking energy: -78.927 Base-Backbone interact. energy: -0.413 local terms energy: -71.041882 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 0.955556 Total energy: -252.860019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.860019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.765424 (E_RNA) where: Base-Base interactions energy: -172.330 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.518 local terms energy: -85.346840 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -246.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.099343 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -64.114 Base-Backbone interact. energy: -0.059 local terms energy: -92.805852 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 3.433 (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: 82 Temperature: 0.600000 Total energy: -339.130678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.130678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.257863 (E_RNA) where: Base-Base interactions energy: -245.183 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.540 local terms energy: -93.534551 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -16.581 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: 9 ===================================== Write number: 82 Temperature: 0.644444 Total energy: -331.283657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.283657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.428603 (E_RNA) where: Base-Base interactions energy: -237.878 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.181 local terms energy: -95.729439 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 0.688889 Total energy: -298.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.591350 (E_RNA) where: Base-Base interactions energy: -203.270 where: short stacking energy: -88.159 Base-Backbone interact. energy: -1.400 local terms energy: -96.921403 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 2.705 (S_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: 82 Temperature: 0.733333 Total energy: -296.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.167006 (E_RNA) where: Base-Base interactions energy: -208.359 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.048 local terms energy: -94.760357 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -20.118 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: 5, replica: 8 ===================================== Write number: 82 Temperature: 0.777778 Total energy: -296.350861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.376725 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -94.385 Base-Backbone interact. energy: 0.870 local terms energy: -85.809938 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 0.822222 Total energy: -276.822483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.822483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999511 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.316 local terms energy: -96.618218 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 0.866667 Total energy: -293.423365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.423365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.404313 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.801 local terms energy: -88.517747 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 5.981 (S_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: 82 Temperature: 0.911111 Total energy: -251.945801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.945801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.850386 (E_RNA) where: Base-Base interactions energy: -176.965 where: short stacking energy: -74.445 Base-Backbone interact. energy: -1.854 local terms energy: -80.824822 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 0.955556 Total energy: -244.734936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.734936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.789456 (E_RNA) where: Base-Base interactions energy: -163.516 where: short stacking energy: -64.174 Base-Backbone interact. energy: -0.088 local terms energy: -85.579223 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -259.297836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.297836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025795 (E_RNA) where: Base-Base interactions energy: -183.823 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.779 local terms energy: -79.853594 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.600000 Total energy: -339.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402104 (E_RNA) where: Base-Base interactions energy: -249.652 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.501 local terms energy: -89.248713 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -14.470 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: 9 ===================================== Write number: 83 Temperature: 0.644444 Total energy: -337.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.101373 (E_RNA) where: Base-Base interactions energy: -240.263 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.176 local terms energy: -98.394440 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 0.688889 Total energy: -297.074654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.074654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.954473 (E_RNA) where: Base-Base interactions energy: -199.176 where: short stacking energy: -91.899 Base-Backbone interact. energy: -1.279 local terms energy: -99.500098 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 2.880 (S_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: 83 Temperature: 0.733333 Total energy: -301.634500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.634500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.983801 (E_RNA) where: Base-Base interactions energy: -213.526 where: short stacking energy: -97.208 Base-Backbone interact. energy: 1.354 local terms energy: -92.003007 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 0.777778 Total energy: -286.311999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.311999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.932310 (E_RNA) where: Base-Base interactions energy: -202.333 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.063 local terms energy: -90.536512 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -22.630 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 0.822222 Total energy: -276.545513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.545513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.896618 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -70.037 Base-Backbone interact. energy: -0.453 local terms energy: -90.175578 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 5.351 (S_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: 83 Temperature: 0.866667 Total energy: -276.050810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.050810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.770051 (E_RNA) where: Base-Base interactions energy: -181.869 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.646 local terms energy: -96.254601 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 2.719 (S_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: 83 Temperature: 0.911111 Total energy: -248.561807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.561807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472870 (E_RNA) where: Base-Base interactions energy: -172.690 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.739 local terms energy: -83.152813 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 0.955556 Total energy: -245.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.103377 (E_RNA) where: Base-Base interactions energy: -187.334 where: short stacking energy: -64.332 Base-Backbone interact. energy: 1.780 local terms energy: -70.061268 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -263.605331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.605331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.439959 (E_RNA) where: Base-Base interactions energy: -176.567 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.232 local terms energy: -94.213691 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.600000 Total energy: -336.185458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.185458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.318918 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.191 local terms energy: -99.630167 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.644444 Total energy: -338.255281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.426179 (E_RNA) where: Base-Base interactions energy: -247.741 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.805 local terms energy: -89.880077 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -15.768 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: 4 ===================================== Write number: 84 Temperature: 0.688889 Total energy: -302.183402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.183402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.666145 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -88.309 Base-Backbone interact. energy: -0.513 local terms energy: -99.171532 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -19.500 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 0.733333 Total energy: -297.976468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.278071 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -90.936 Base-Backbone interact. energy: -0.207 local terms energy: -91.834980 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 0.777778 Total energy: -297.849508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.849508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.309806 (E_RNA) where: Base-Base interactions energy: -206.348 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.288 local terms energy: -96.673729 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 5.460 (S_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: 84 Temperature: 0.822222 Total energy: -280.440970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.440970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.103469 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.642 local terms energy: -92.257979 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 5.662 (S_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: 84 Temperature: 0.866667 Total energy: -273.351896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.351896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.324524 (E_RNA) where: Base-Base interactions energy: -184.986 where: short stacking energy: -89.438 Base-Backbone interact. energy: 0.744 local terms energy: -92.702043 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 0.911111 Total energy: -260.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.007691 (E_RNA) where: Base-Base interactions energy: -187.155 where: short stacking energy: -75.288 Base-Backbone interact. energy: -0.072 local terms energy: -81.781450 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 8.318 (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: 6 ===================================== Write number: 84 Temperature: 0.955556 Total energy: -251.427681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.427681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271497 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.157 local terms energy: -86.764859 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -240.933038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.933038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.090349 (E_RNA) where: Base-Base interactions energy: -181.290 where: short stacking energy: -59.500 Base-Backbone interact. energy: -0.435 local terms energy: -65.090505 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.600000 Total energy: -336.490417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.490417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.004746 (E_RNA) where: Base-Base interactions energy: -236.302 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.811 local terms energy: -99.892473 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.514 (S_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: 85 Temperature: 0.644444 Total energy: -334.476669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.476669 (E_RNA) where: Base-Base interactions energy: -241.272 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.658 local terms energy: -92.547164 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -13.353 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: 4 ===================================== Write number: 85 Temperature: 0.688889 Total energy: -300.223567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.223567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.990559 (E_RNA) where: Base-Base interactions energy: -207.721 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.445 local terms energy: -94.825269 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 2.767 (S_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: 85 Temperature: 0.733333 Total energy: -303.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.434936 (E_RNA) where: Base-Base interactions energy: -209.286 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.291 local terms energy: -98.857807 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 5.305 (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: 8 ===================================== Write number: 85 Temperature: 0.777778 Total energy: -289.569523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.569523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.350216 (E_RNA) where: Base-Base interactions energy: -199.695 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.762 local terms energy: -92.136600 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 0.822222 Total energy: -285.673996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.673996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.574884 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -97.693 Base-Backbone interact. energy: -0.066 local terms energy: -92.659950 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 2.901 (S_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: 85 Temperature: 0.866667 Total energy: -281.937099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.507953 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.369 local terms energy: -83.673071 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 5.571 (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: 5 ===================================== Write number: 85 Temperature: 0.911111 Total energy: -243.206781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.206781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.440577 (E_RNA) where: Base-Base interactions energy: -176.860 where: short stacking energy: -67.821 Base-Backbone interact. energy: -1.373 local terms energy: -71.207426 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 6.234 (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: 6 ===================================== Write number: 85 Temperature: 0.955556 Total energy: -265.669488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.669488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633135 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -72.490 Base-Backbone interact. energy: -0.822 local terms energy: -83.882866 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -232.219055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752216 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.523 local terms energy: -67.184643 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.600000 Total energy: -336.599784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.599784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.961587 (E_RNA) where: Base-Base interactions energy: -244.427 where: short stacking energy: -90.933 Base-Backbone interact. energy: -1.614 local terms energy: -90.920863 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -15.454 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: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.644444 Total energy: -335.082882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.082882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.248120 (E_RNA) where: Base-Base interactions energy: -233.995 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.866 local terms energy: -100.387112 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -21.037 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: 1 ===================================== Write number: 86 Temperature: 0.688889 Total energy: -302.112274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.112274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.639530 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.558 local terms energy: -90.750379 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 5.527 (S_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: 86 Temperature: 0.733333 Total energy: -309.046217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.046217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.611954 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.525 local terms energy: -88.701140 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -17.837 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 0.777778 Total energy: -277.621139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.621139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.429358 (E_RNA) where: Base-Base interactions energy: -190.122 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.081 local terms energy: -91.030484 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 0.822222 Total energy: -282.467559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.467559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.493479 (E_RNA) where: Base-Base interactions energy: -198.099 where: short stacking energy: -88.232 Base-Backbone interact. energy: 2.169 local terms energy: -89.563216 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 3.026 (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: 5 ===================================== Write number: 86 Temperature: 0.866667 Total energy: -275.128374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.128374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.314692 (E_RNA) where: Base-Base interactions energy: -186.098 where: short stacking energy: -77.800 Base-Backbone interact. energy: -1.000 local terms energy: -95.216181 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -15.499 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 0.911111 Total energy: -281.244057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.244057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.626621 (E_RNA) where: Base-Base interactions energy: -202.919 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.354 local terms energy: -83.353839 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 5.383 (S_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: 86 Temperature: 0.955556 Total energy: -264.845586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.845586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.652885 (E_RNA) where: Base-Base interactions energy: -184.390 where: short stacking energy: -75.773 Base-Backbone interact. energy: 0.075 local terms energy: -84.709337 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -232.213182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.213182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.263535 (E_RNA) where: Base-Base interactions energy: -168.977 where: short stacking energy: -57.641 Base-Backbone interact. energy: -0.495 local terms energy: -72.306051 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.600000 Total energy: -334.650471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.796208 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -92.992 Base-Backbone interact. energy: -0.651 local terms energy: -90.104541 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -15.038 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: 1 ===================================== Write number: 87 Temperature: 0.644444 Total energy: -316.119119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.119119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.336338 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.206 local terms energy: -99.063565 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 4.217 (S_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: 0.688889 Total energy: -325.350543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.350543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.390363 (E_RNA) where: Base-Base interactions energy: -230.293 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.042 local terms energy: -95.555125 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 0.733333 Total energy: -308.317211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.317211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.946671 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.443 local terms energy: -89.205014 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -18.909 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 0.777778 Total energy: -276.338620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.338620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.174048 (E_RNA) where: Base-Base interactions energy: -192.154 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.588 local terms energy: -87.432832 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 3.835 (S_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: 87 Temperature: 0.822222 Total energy: -265.630808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.630808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848796 (E_RNA) where: Base-Base interactions energy: -184.876 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.149 local terms energy: -87.093723 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 0.866667 Total energy: -284.299578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.299578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.919252 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -91.972 Base-Backbone interact. energy: 2.088 local terms energy: -87.884187 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 0.911111 Total energy: -280.022765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.022765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.719824 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -82.175 Base-Backbone interact. energy: -1.098 local terms energy: -91.322073 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 0.955556 Total energy: -258.487433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.487433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.441746 (E_RNA) where: Base-Base interactions energy: -181.982 where: short stacking energy: -72.600 Base-Backbone interact. energy: -0.188 local terms energy: -79.674964 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -239.238675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.238675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.015539 (E_RNA) where: Base-Base interactions energy: -174.168 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.234 local terms energy: -71.980681 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.600000 Total energy: -337.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.309923 (E_RNA) where: Base-Base interactions energy: -238.268 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.857 local terms energy: -99.185508 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -14.457 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: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.644444 Total energy: -317.759417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.759417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.647944 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -89.583 Base-Backbone interact. energy: -1.140 local terms energy: -101.602371 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 4.889 (S_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: 88 Temperature: 0.688889 Total energy: -318.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.248434 (E_RNA) where: Base-Base interactions energy: -223.856 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.201 local terms energy: -95.070091 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 0.733333 Total energy: -306.341946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.341946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.309292 (E_RNA) where: Base-Base interactions energy: -220.937 where: short stacking energy: -91.958 Base-Backbone interact. energy: 0.239 local terms energy: -86.611735 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.967 (S_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: 88 Temperature: 0.777778 Total energy: -258.479678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.479678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.457637 (E_RNA) where: Base-Base interactions energy: -175.610 where: short stacking energy: -74.280 Base-Backbone interact. energy: 0.217 local terms energy: -89.235497 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 0.822222 Total energy: -277.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.787430 (E_RNA) where: Base-Base interactions energy: -185.540 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.600 local terms energy: -94.647986 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 3.132 (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: 7 ===================================== Write number: 88 Temperature: 0.866667 Total energy: -281.947042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.947042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.220914 (E_RNA) where: Base-Base interactions energy: -199.506 where: short stacking energy: -83.908 Base-Backbone interact. energy: -1.097 local terms energy: -86.672304 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 0.911111 Total energy: -283.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.264748 (E_RNA) where: Base-Base interactions energy: -204.294 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.126 local terms energy: -82.753506 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 0.955556 Total energy: -260.066926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.066926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421474 (E_RNA) where: Base-Base interactions energy: -179.353 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.158 local terms energy: -84.981950 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -237.045225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.045225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.045050 (E_RNA) where: Base-Base interactions energy: -167.895 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.624 local terms energy: -73.927308 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.600000 Total energy: -344.330801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.489101 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -93.448 Base-Backbone interact. energy: -0.450 local terms energy: -97.008162 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -13.655 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: 9 ===================================== Write number: 89 Temperature: 0.644444 Total energy: -330.167598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.167598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.200480 (E_RNA) where: Base-Base interactions energy: -234.530 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.419 local terms energy: -95.251409 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -21.820 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: 1 ===================================== Write number: 89 Temperature: 0.688889 Total energy: -316.879196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.879196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.692133 (E_RNA) where: Base-Base interactions energy: -222.872 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.445 local terms energy: -99.374691 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 5.813 (S_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: 89 Temperature: 0.733333 Total energy: -294.875224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.875224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.093830 (E_RNA) where: Base-Base interactions energy: -208.498 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.312 local terms energy: -87.428062 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 0.777778 Total energy: -267.073605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.073605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054259 (E_RNA) where: Base-Base interactions energy: -186.062 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.661 local terms energy: -86.331029 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 5.981 (S_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: 89 Temperature: 0.822222 Total energy: -276.341439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.341439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.129056 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -81.314 Base-Backbone interact. energy: 0.172 local terms energy: -80.744613 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 0.866667 Total energy: -271.852203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.852203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.990861 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.289 local terms energy: -92.744275 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 0.911111 Total energy: -278.637478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.637478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.825501 (E_RNA) where: Base-Base interactions energy: -195.151 where: short stacking energy: -84.818 Base-Backbone interact. energy: -1.046 local terms energy: -87.085940 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 0.955556 Total energy: -262.701571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.701571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.162591 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.106 local terms energy: -75.027944 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -219.083561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.083561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502789 (E_RNA) where: Base-Base interactions energy: -166.545 where: short stacking energy: -60.474 Base-Backbone interact. energy: -1.349 local terms energy: -57.609325 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 6.419 (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: 90 Temperature: 0.600000 Total energy: -346.207698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.207698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219465 (E_RNA) where: Base-Base interactions energy: -249.142 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.759 local terms energy: -96.318327 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -15.897 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: 9 ===================================== Write number: 90 Temperature: 0.644444 Total energy: -337.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272300 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.233 local terms energy: -100.303777 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -21.750 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: 90 Temperature: 0.688889 Total energy: -313.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.825005 (E_RNA) where: Base-Base interactions energy: -221.022 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.163 local terms energy: -98.681635 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 0.733333 Total energy: -307.532619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.263436 (E_RNA) where: Base-Base interactions energy: -216.025 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.354 local terms energy: -91.971871 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.731 (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: 7 ===================================== Write number: 90 Temperature: 0.777778 Total energy: -287.251683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.251683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.752458 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.563 local terms energy: -91.023530 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 0.822222 Total energy: -265.949075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.949075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.906510 (E_RNA) where: Base-Base interactions energy: -183.713 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.147 local terms energy: -90.631725 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 0.866667 Total energy: -294.539784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.346305 (E_RNA) where: Base-Base interactions energy: -206.085 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.173 local terms energy: -92.161616 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 0.911111 Total energy: -282.233385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.233385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.874158 (E_RNA) where: Base-Base interactions energy: -190.386 where: short stacking energy: -89.950 Base-Backbone interact. energy: 0.620 local terms energy: -96.108002 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 3.641 (S_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: 90 Temperature: 0.955556 Total energy: -257.322410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.322410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.113783 (E_RNA) where: Base-Base interactions energy: -181.666 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.370 local terms energy: -79.122150 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 3.791 (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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -222.959652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.959652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.218712 (E_RNA) where: Base-Base interactions energy: -164.491 where: short stacking energy: -63.126 Base-Backbone interact. energy: -0.449 local terms energy: -64.763223 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.600000 Total energy: -340.265534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.265534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.380248 (E_RNA) where: Base-Base interactions energy: -243.889 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.853 local terms energy: -95.638233 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -15.219 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: 91 Temperature: 0.644444 Total energy: -337.014521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.014521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.387375 (E_RNA) where: Base-Base interactions energy: -240.253 where: short stacking energy: -103.327 Base-Backbone interact. energy: 0.246 local terms energy: -97.405371 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.373 (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: 1 ===================================== Write number: 91 Temperature: 0.688889 Total energy: -314.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.979898 (E_RNA) where: Base-Base interactions energy: -222.383 where: short stacking energy: -88.860 Base-Backbone interact. energy: -1.148 local terms energy: -96.449499 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 5.224 (S_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: 91 Temperature: 0.733333 Total energy: -306.026478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.026478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.605919 (E_RNA) where: Base-Base interactions energy: -212.503 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.314 local terms energy: -93.788158 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -21.980 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: 91 Temperature: 0.777778 Total energy: -277.976584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.653755 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -84.615 Base-Backbone interact. energy: -1.315 local terms energy: -87.932179 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -17.328 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 0.822222 Total energy: -298.293999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.293999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.110646 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.173 local terms energy: -93.415115 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 0.866667 Total energy: -274.296977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.128740 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.647 local terms energy: -91.988038 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 8.832 (S_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: 91 Temperature: 0.911111 Total energy: -267.281109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.281109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.532801 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.213 local terms energy: -81.412610 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 0.955556 Total energy: -268.273270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.273270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.605792 (E_RNA) where: Base-Base interactions energy: -184.050 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.947 local terms energy: -86.608803 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 3.333 (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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -226.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.764517 (E_RNA) where: Base-Base interactions energy: -167.836 where: short stacking energy: -58.915 Base-Backbone interact. energy: -1.124 local terms energy: -63.669671 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.600000 Total energy: -342.442641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.442641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.513571 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -97.736 Base-Backbone interact. energy: -1.017 local terms energy: -96.259567 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -16.803 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: 92 Temperature: 0.644444 Total energy: -333.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.335135 (E_RNA) where: Base-Base interactions energy: -237.212 where: short stacking energy: -99.223 Base-Backbone interact. energy: -0.066 local terms energy: -96.612350 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 0.688889 Total energy: -310.017335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.017335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.218997 (E_RNA) where: Base-Base interactions energy: -219.320 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.741 local terms energy: -95.157997 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 5.202 (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: 4 ===================================== Write number: 92 Temperature: 0.733333 Total energy: -308.282168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.282168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945964 (E_RNA) where: Base-Base interactions energy: -219.657 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.321 local terms energy: -89.967848 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 1.664 (S_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: 92 Temperature: 0.777778 Total energy: -287.721850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.721850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.131659 (E_RNA) where: Base-Base interactions energy: -199.783 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.166 local terms energy: -89.845580 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 0.822222 Total energy: -276.747278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.817204 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.064 local terms energy: -89.266939 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 7.070 (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: 6 ===================================== Write number: 92 Temperature: 0.866667 Total energy: -270.738129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.806877 (E_RNA) where: Base-Base interactions energy: -193.670 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.474 local terms energy: -84.904109 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 0.911111 Total energy: -267.645269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.645269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.903054 (E_RNA) where: Base-Base interactions energy: -183.636 where: short stacking energy: -72.425 Base-Backbone interact. energy: -0.449 local terms energy: -90.818198 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 7.258 (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: 3 ===================================== Write number: 92 Temperature: 0.955556 Total energy: -260.039636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.039636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119097 (E_RNA) where: Base-Base interactions energy: -171.168 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.337 local terms energy: -92.614137 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 4.079 (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: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -224.080180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.080180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.445176 (E_RNA) where: Base-Base interactions energy: -160.964 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.944 local terms energy: -68.074626 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.600000 Total energy: -345.324399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.324399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.361164 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.681 local terms energy: -98.322219 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -17.716 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: 9 ===================================== Write number: 93 Temperature: 0.644444 Total energy: -333.312133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.914512 (E_RNA) where: Base-Base interactions energy: -238.781 where: short stacking energy: -105.150 Base-Backbone interact. energy: 1.107 local terms energy: -96.915353 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 0.688889 Total energy: -303.374379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.374379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.556637 (E_RNA) where: Base-Base interactions energy: -214.868 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.657 local terms energy: -92.032021 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 4.182 (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: 4 ===================================== Write number: 93 Temperature: 0.733333 Total energy: -310.116848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.195160 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.139 local terms energy: -93.474116 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 1.078 (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: 8 ===================================== Write number: 93 Temperature: 0.777778 Total energy: -294.379297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.379297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.567843 (E_RNA) where: Base-Base interactions energy: -203.374 where: short stacking energy: -87.615 Base-Backbone interact. energy: 0.738 local terms energy: -94.084053 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 0.822222 Total energy: -281.645096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.645096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.229636 (E_RNA) where: Base-Base interactions energy: -192.409 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.980 local terms energy: -93.854863 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 0.866667 Total energy: -277.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.042677 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.650 local terms energy: -87.806949 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -17.023 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 0.911111 Total energy: -269.582328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.426461 (E_RNA) where: Base-Base interactions energy: -179.523 where: short stacking energy: -78.332 Base-Backbone interact. energy: -0.533 local terms energy: -93.370943 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 3.844 (S_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: 93 Temperature: 0.955556 Total energy: -255.892232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.892232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.501888 (E_RNA) where: Base-Base interactions energy: -171.235 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.467 local terms energy: -90.800599 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 6.610 (S_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: 93 Temperature: 1.000000 Total energy: -230.622516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.622516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.092145 (E_RNA) where: Base-Base interactions energy: -168.495 where: short stacking energy: -63.811 Base-Backbone interact. energy: 0.153 local terms energy: -68.234535 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.600000 Total energy: -346.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.217455 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.527 local terms energy: -97.575927 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -16.849 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: 9 ===================================== Write number: 94 Temperature: 0.644444 Total energy: -334.892724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.892724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.302372 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.026 local terms energy: -97.854613 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -18.214 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 0.688889 Total energy: -310.652258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.652258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.393792 (E_RNA) where: Base-Base interactions energy: -218.603 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.040 local terms energy: -92.919511 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 0.733333 Total energy: -308.511062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.511062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.696037 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.240 local terms energy: -97.228142 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 4.185 (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: 94 Temperature: 0.777778 Total energy: -297.878209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.878209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.798530 (E_RNA) where: Base-Base interactions energy: -206.270 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.715 local terms energy: -94.243610 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 0.822222 Total energy: -289.534743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.534743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.989533 (E_RNA) where: Base-Base interactions energy: -204.442 where: short stacking energy: -93.616 Base-Backbone interact. energy: -0.504 local terms energy: -91.461846 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 0.866667 Total energy: -266.596044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.596044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636321 (E_RNA) where: Base-Base interactions energy: -177.977 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.656 local terms energy: -93.004028 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 5.040 (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: 94 Temperature: 0.911111 Total energy: -272.943387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.943387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.399567 (E_RNA) where: Base-Base interactions energy: -190.985 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.005 local terms energy: -88.423762 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 0.955556 Total energy: -258.451909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.451909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803425 (E_RNA) where: Base-Base interactions energy: -176.326 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.554 local terms energy: -86.223189 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -233.446725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.113505 (E_RNA) where: Base-Base interactions energy: -164.612 where: short stacking energy: -73.558 Base-Backbone interact. energy: -1.038 local terms energy: -75.463135 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 7.667 (S_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: 95 Temperature: 0.600000 Total energy: -343.462082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.462082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.495838 (E_RNA) where: Base-Base interactions energy: -244.836 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.204 local terms energy: -98.456091 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -17.230 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: 9 ===================================== Write number: 95 Temperature: 0.644444 Total energy: -333.235941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.235941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.600835 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -96.828 Base-Backbone interact. energy: 0.385 local terms energy: -99.849400 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 0.688889 Total energy: -304.384101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.384101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.127914 (E_RNA) where: Base-Base interactions energy: -215.487 where: short stacking energy: -90.002 Base-Backbone interact. energy: -0.947 local terms energy: -89.554814 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 0.733333 Total energy: -296.386572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.386572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.207293 (E_RNA) where: Base-Base interactions energy: -212.538 where: short stacking energy: -90.152 Base-Backbone interact. energy: 0.605 local terms energy: -87.862153 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 0.777778 Total energy: -305.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.193212 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -84.119 Base-Backbone interact. energy: 0.239 local terms energy: -94.886174 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 5.057 (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: 3 ===================================== Write number: 95 Temperature: 0.822222 Total energy: -287.466652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.466652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.398291 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.692 local terms energy: -96.254907 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 4.932 (S_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: 95 Temperature: 0.866667 Total energy: -289.933662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.933662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.183602 (E_RNA) where: Base-Base interactions energy: -203.697 where: short stacking energy: -85.964 Base-Backbone interact. energy: -0.165 local terms energy: -90.321508 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 4.250 (S_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: 95 Temperature: 0.911111 Total energy: -288.825806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.825806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.891761 (E_RNA) where: Base-Base interactions energy: -200.819 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.224 local terms energy: -93.849287 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 6.066 (S_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: 95 Temperature: 0.955556 Total energy: -252.295669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.295669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.679122 (E_RNA) where: Base-Base interactions energy: -168.322 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.889 local terms energy: -89.797679 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 6.383 (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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -230.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.827670 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -59.375 Base-Backbone interact. energy: -0.998 local terms energy: -73.701019 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 4.792 (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: 2 ===================================== Write number: 96 Temperature: 0.600000 Total energy: -348.627186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.627186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.627186 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.429 local terms energy: -99.530610 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -16.617 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: 96 Temperature: 0.644444 Total energy: -340.025893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.025893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.131562 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.094 local terms energy: -100.857420 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 0.688889 Total energy: -302.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065322 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.765 local terms energy: -95.169708 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 0.733333 Total energy: -308.200287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.200287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.505798 (E_RNA) where: Base-Base interactions energy: -211.101 where: short stacking energy: -85.947 Base-Backbone interact. energy: -1.029 local terms energy: -98.375931 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 2.306 (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: 1 ===================================== Write number: 96 Temperature: 0.777778 Total energy: -301.306156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.306156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.222523 (E_RNA) where: Base-Base interactions energy: -211.894 where: short stacking energy: -83.624 Base-Backbone interact. energy: -1.376 local terms energy: -92.953005 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 4.916 (S_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: 96 Temperature: 0.822222 Total energy: -282.102914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.102914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.326144 (E_RNA) where: Base-Base interactions energy: -186.928 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.643 local terms energy: -98.755117 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 4.223 (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: 7 ===================================== Write number: 96 Temperature: 0.866667 Total energy: -285.155177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.655390 (E_RNA) where: Base-Base interactions energy: -192.533 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.863 local terms energy: -97.259588 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 5.500 (S_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: 96 Temperature: 0.911111 Total energy: -285.327543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.327543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.265629 (E_RNA) where: Base-Base interactions energy: -203.172 where: short stacking energy: -86.829 Base-Backbone interact. energy: 0.031 local terms energy: -88.123955 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 5.938 (S_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: 0.955556 Total energy: -237.891620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.891620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.457503 (E_RNA) where: Base-Base interactions energy: -171.242 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.921 local terms energy: -71.294266 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 5.566 (S_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: 96 Temperature: 1.000000 Total energy: -248.768255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.768255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.378492 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -67.772 Base-Backbone interact. energy: -0.146 local terms energy: -74.019590 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 5.610 (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: 2 ===================================== Write number: 97 Temperature: 0.600000 Total energy: -347.172389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.172389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343721 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.377 local terms energy: -97.307511 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -17.350 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: 9 ===================================== Write number: 97 Temperature: 0.644444 Total energy: -334.329413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.329413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.719462 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.153 local terms energy: -101.980809 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 0.688889 Total energy: -300.835229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.835229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.531018 (E_RNA) where: Base-Base interactions energy: -210.444 where: short stacking energy: -88.539 Base-Backbone interact. energy: 1.835 local terms energy: -93.922890 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 1.696 (S_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: 97 Temperature: 0.733333 Total energy: -305.332481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.993172 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.577 local terms energy: -88.418617 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 4.661 (S_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: 97 Temperature: 0.777778 Total energy: -298.198894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.198894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.262961 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.466 local terms energy: -91.179097 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 0.822222 Total energy: -287.213711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.213711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.475243 (E_RNA) where: Base-Base interactions energy: -198.694 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.441 local terms energy: -93.339878 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 5.262 (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: 97 Temperature: 0.866667 Total energy: -278.044321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.044321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.182511 (E_RNA) where: Base-Base interactions energy: -181.534 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.720 local terms energy: -99.928863 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 4.138 (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: 6 ===================================== Write number: 97 Temperature: 0.911111 Total energy: -287.188278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.188278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.301052 (E_RNA) where: Base-Base interactions energy: -202.589 where: short stacking energy: -87.502 Base-Backbone interact. energy: 0.084 local terms energy: -88.921612 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 0.955556 Total energy: -238.839828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.839828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.923544 (E_RNA) where: Base-Base interactions energy: -170.472 where: short stacking energy: -67.422 Base-Backbone interact. energy: -0.253 local terms energy: -75.198202 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 7.084 (S_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: 97 Temperature: 1.000000 Total energy: -233.664893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.664893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.394009 (E_RNA) where: Base-Base interactions energy: -169.334 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.531 local terms energy: -73.864226 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.600000 Total energy: -345.564118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.564118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.601705 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.387 local terms energy: -90.220459 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -16.590 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: 9 ===================================== Write number: 98 Temperature: 0.644444 Total energy: -335.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.952697 (E_RNA) where: Base-Base interactions energy: -237.671 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.631 local terms energy: -99.215860 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 0.688889 Total energy: -305.274977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.274977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114595 (E_RNA) where: Base-Base interactions energy: -220.548 where: short stacking energy: -83.939 Base-Backbone interact. energy: -0.467 local terms energy: -89.099075 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -16.556 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 0.733333 Total energy: -303.021268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.021268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.630682 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.247 local terms energy: -94.455984 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -17.765 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 0.777778 Total energy: -303.445457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.445457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253308 (E_RNA) where: Base-Base interactions energy: -207.118 where: short stacking energy: -93.193 Base-Backbone interact. energy: 0.380 local terms energy: -98.733527 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 0.822222 Total energy: -292.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.057480 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.087 local terms energy: -93.804303 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 0.866667 Total energy: -276.060897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.060897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.063591 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -80.460 Base-Backbone interact. energy: -0.127 local terms energy: -85.334032 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -17.620 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 0.911111 Total energy: -268.862697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.862697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.268200 (E_RNA) where: Base-Base interactions energy: -183.279 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.031 local terms energy: -89.958080 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 4.406 (S_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: 98 Temperature: 0.955556 Total energy: -237.254261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.254261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.893177 (E_RNA) where: Base-Base interactions energy: -167.871 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.725 local terms energy: -76.210897 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -230.265258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.265258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.224046 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.569 local terms energy: -79.351065 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.600000 Total energy: -345.410893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.563435 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.459 local terms energy: -98.005326 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -18.802 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: 9 ===================================== Write number: 99 Temperature: 0.644444 Total energy: -337.678875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.678875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.756357 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.762 local terms energy: -102.772267 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -20.959 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: 1 ===================================== Write number: 99 Temperature: 0.688889 Total energy: -313.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.087903 (E_RNA) where: Base-Base interactions energy: -220.159 where: short stacking energy: -83.916 Base-Backbone interact. energy: -0.141 local terms energy: -97.787638 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -16.815 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 0.733333 Total energy: -303.192985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.691089 (E_RNA) where: Base-Base interactions energy: -210.645 where: short stacking energy: -94.894 Base-Backbone interact. energy: -0.309 local terms energy: -93.770460 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 0.777778 Total energy: -297.953971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.330943 (E_RNA) where: Base-Base interactions energy: -211.500 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.064 local terms energy: -87.767359 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 1.377 (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: 7 ===================================== Write number: 99 Temperature: 0.822222 Total energy: -286.819538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.049043 (E_RNA) where: Base-Base interactions energy: -198.578 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.413 local terms energy: -93.058354 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 5.230 (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: 6 ===================================== Write number: 99 Temperature: 0.866667 Total energy: -275.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429962 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.734 local terms energy: -82.972461 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 0.911111 Total energy: -273.269520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.269520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.065229 (E_RNA) where: Base-Base interactions energy: -186.046 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.452 local terms energy: -89.566701 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 2.796 (S_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: 99 Temperature: 0.955556 Total energy: -240.678256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.678256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.765293 (E_RNA) where: Base-Base interactions energy: -164.947 where: short stacking energy: -69.222 Base-Backbone interact. energy: 0.380 local terms energy: -83.869061 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -233.813283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.813283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.144558 (E_RNA) where: Base-Base interactions energy: -153.469 where: short stacking energy: -61.423 Base-Backbone interact. energy: -1.382 local terms energy: -85.724069 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.600000 Total energy: -337.517190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.517190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.717151 (E_RNA) where: Base-Base interactions energy: -238.227 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.926 local terms energy: -98.704085 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.644444 Total energy: -346.677390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.693069 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -100.951 Base-Backbone interact. energy: -0.461 local terms energy: -93.518435 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -17.705 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: 4 ===================================== Write number: 100 Temperature: 0.688889 Total energy: -308.667585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.667585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.505373 (E_RNA) where: Base-Base interactions energy: -217.601 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.462 local terms energy: -94.148173 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 0.733333 Total energy: -307.197910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.197910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.141026 (E_RNA) where: Base-Base interactions energy: -217.316 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.799 local terms energy: -95.233928 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 5.943 (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: 8 ===================================== Write number: 100 Temperature: 0.777778 Total energy: -295.069215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.069215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.987136 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.430 local terms energy: -82.285066 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 1.918 (S_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: 100 Temperature: 0.822222 Total energy: -287.648974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.648974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.108961 (E_RNA) where: Base-Base interactions energy: -195.449 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.053 local terms energy: -97.606735 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 5.460 (S_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: 100 Temperature: 0.866667 Total energy: -270.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.451002 (E_RNA) where: Base-Base interactions energy: -187.893 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.512 local terms energy: -87.046070 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 5.033 (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: 3 ===================================== Write number: 100 Temperature: 0.911111 Total energy: -278.155837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.155837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.371931 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.168 local terms energy: -96.603949 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 4.216 (S_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: 100 Temperature: 0.955556 Total energy: -238.394574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.394574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.375499 (E_RNA) where: Base-Base interactions energy: -164.787 where: short stacking energy: -73.208 Base-Backbone interact. energy: -0.311 local terms energy: -76.277703 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 2.981 (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: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -226.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.381852 (E_RNA) where: Base-Base interactions energy: -165.622 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.447 local terms energy: -69.313014 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 8.591 (S_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: 101 Temperature: 0.600000 Total energy: -338.521802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.521802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.693437 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.400 local terms energy: -98.961661 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.644444 Total energy: -344.921078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.921078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.980069 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.928 local terms energy: -95.837995 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -17.722 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: 4 ===================================== Write number: 101 Temperature: 0.688889 Total energy: -308.528469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.528469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362281 (E_RNA) where: Base-Base interactions energy: -215.167 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.470 local terms energy: -94.725391 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 1.834 (S_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: 101 Temperature: 0.733333 Total energy: -306.910368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.910368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.857019 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -81.525 Base-Backbone interact. energy: -0.226 local terms energy: -96.970690 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 5.947 (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: 101 Temperature: 0.777778 Total energy: -286.577461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.577461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.882401 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.604 local terms energy: -83.300533 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 2.305 (S_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: 101 Temperature: 0.822222 Total energy: -282.117637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.117637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.881536 (E_RNA) where: Base-Base interactions energy: -195.212 where: short stacking energy: -85.298 Base-Backbone interact. energy: -1.018 local terms energy: -91.652024 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 5.764 (S_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: 101 Temperature: 0.866667 Total energy: -285.106531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.106531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.293994 (E_RNA) where: Base-Base interactions energy: -190.904 where: short stacking energy: -84.895 Base-Backbone interact. energy: 0.136 local terms energy: -98.526195 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 4.187 (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: 3 ===================================== Write number: 101 Temperature: 0.911111 Total energy: -271.967539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.967539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.293974 (E_RNA) where: Base-Base interactions energy: -188.863 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.214 local terms energy: -90.216816 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 7.326 (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: 5 ===================================== Write number: 101 Temperature: 0.955556 Total energy: -235.908956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.908956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.999088 (E_RNA) where: Base-Base interactions energy: -165.240 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.267 local terms energy: -75.128161 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -244.185743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.185743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.321942 (E_RNA) where: Base-Base interactions energy: -172.147 where: short stacking energy: -73.266 Base-Backbone interact. energy: -0.375 local terms energy: -77.799611 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 6.136 (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: 2 ===================================== Write number: 102 Temperature: 0.600000 Total energy: -351.124035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.124035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.212604 (E_RNA) where: Base-Base interactions energy: -254.185 where: short stacking energy: -102.448 Base-Backbone interact. energy: -0.216 local terms energy: -96.811558 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -19.462 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: 9 ===================================== Write number: 102 Temperature: 0.644444 Total energy: -336.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.122041 (E_RNA) where: Base-Base interactions energy: -235.214 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.204 local terms energy: -102.213240 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 0.688889 Total energy: -309.639577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.639577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.809963 (E_RNA) where: Base-Base interactions energy: -217.885 where: short stacking energy: -86.349 Base-Backbone interact. energy: -0.294 local terms energy: -91.631087 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -18.583 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 0.733333 Total energy: -293.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.046544 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.280 local terms energy: -95.512780 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 4.719 (S_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: 102 Temperature: 0.777778 Total energy: -280.630873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.630873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.860336 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -80.026 Base-Backbone interact. energy: -1.198 local terms energy: -87.872835 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 5.229 (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: 8 ===================================== Write number: 102 Temperature: 0.822222 Total energy: -273.593403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.593403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.441442 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.101 local terms energy: -79.607948 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 1.848 (S_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: 102 Temperature: 0.866667 Total energy: -267.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.812281 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.056 local terms energy: -84.334837 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 3.170 (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: 7 ===================================== Write number: 102 Temperature: 0.911111 Total energy: -272.084166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.084166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.346023 (E_RNA) where: Base-Base interactions energy: -180.051 where: short stacking energy: -78.823 Base-Backbone interact. energy: 1.073 local terms energy: -98.662136 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 0.955556 Total energy: -225.431196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.431196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.263656 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -74.097 Base-Backbone interact. energy: -0.217 local terms energy: -62.736376 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 5.832 (S_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: 102 Temperature: 1.000000 Total energy: -241.679892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.679892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.520231 (E_RNA) where: Base-Base interactions energy: -155.357 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.369 local terms energy: -87.793754 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 1.840 (S_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: 103 Temperature: 0.600000 Total energy: -356.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.142673 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -103.190 Base-Backbone interact. energy: -0.685 local terms energy: -99.555125 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -20.133 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: 9 ===================================== Write number: 103 Temperature: 0.644444 Total energy: -341.465705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640559 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.478 local terms energy: -104.319345 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 0.688889 Total energy: -314.401142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209841 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.503 local terms energy: -91.811365 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 0.733333 Total energy: -283.037653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.742886 (E_RNA) where: Base-Base interactions energy: -197.809 where: short stacking energy: -79.806 Base-Backbone interact. energy: -0.799 local terms energy: -91.134628 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -20.434 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 0.777778 Total energy: -286.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.989572 (E_RNA) where: Base-Base interactions energy: -209.164 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.932 local terms energy: -80.893288 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -15.508 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 0.822222 Total energy: -293.590926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.590926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.128348 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.310 local terms energy: -100.595753 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 3.537 (S_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: 103 Temperature: 0.866667 Total energy: -278.375609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.375609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.112493 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.104 local terms energy: -82.953838 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.737 (S_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: 103 Temperature: 0.911111 Total energy: -268.956090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.956090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.672663 (E_RNA) where: Base-Base interactions energy: -182.327 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.534 local terms energy: -92.811923 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 6.717 (S_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: 103 Temperature: 0.955556 Total energy: -232.048635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.048635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053572 (E_RNA) where: Base-Base interactions energy: -161.850 where: short stacking energy: -61.949 Base-Backbone interact. energy: 3.838 local terms energy: -80.276428 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -245.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.844696 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -71.957 Base-Backbone interact. energy: -1.910 local terms energy: -82.652302 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 3.801 (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: 9 ===================================== Write number: 104 Temperature: 0.600000 Total energy: -341.202374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.202374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.511996 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.838 local terms energy: -98.108372 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.644444 Total energy: -340.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.221705 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -95.816 Base-Backbone interact. energy: -0.265 local terms energy: -91.566482 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -19.036 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: 4 ===================================== Write number: 104 Temperature: 0.688889 Total energy: -322.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.587426 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -96.192 Base-Backbone interact. energy: -0.230 local terms energy: -98.067961 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 0.733333 Total energy: -295.556272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.154634 (E_RNA) where: Base-Base interactions energy: -205.492 where: short stacking energy: -85.301 Base-Backbone interact. energy: -1.469 local terms energy: -95.196477 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 0.777778 Total energy: -296.505283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.505283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743495 (E_RNA) where: Base-Base interactions energy: -214.446 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.331 local terms energy: -86.966644 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 5.238 (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: 3 ===================================== Write number: 104 Temperature: 0.822222 Total energy: -284.983585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.983585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.528786 (E_RNA) where: Base-Base interactions energy: -190.098 where: short stacking energy: -87.510 Base-Backbone interact. energy: -1.040 local terms energy: -99.783294 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 0.866667 Total energy: -282.710917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.710917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.601758 (E_RNA) where: Base-Base interactions energy: -195.987 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.204 local terms energy: -93.411173 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -24.134 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 0.911111 Total energy: -267.141775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.141775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.579652 (E_RNA) where: Base-Base interactions energy: -178.590 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.272 local terms energy: -88.717098 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -14.153 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 0.955556 Total energy: -251.428637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.428637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.069347 (E_RNA) where: Base-Base interactions energy: -167.730 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.391 local terms energy: -87.948812 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 4.641 (S_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: 104 Temperature: 1.000000 Total energy: -229.041404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.041404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.153601 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.992 local terms energy: -73.223212 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 6.112 (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: 9 ===================================== Write number: 105 Temperature: 0.600000 Total energy: -343.843259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.843259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171892 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.784 local terms energy: -108.048661 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.644444 Total energy: -345.685084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.796439 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.329 local terms energy: -95.726429 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -17.319 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: 4 ===================================== Write number: 105 Temperature: 0.688889 Total energy: -315.799574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.799574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.107162 (E_RNA) where: Base-Base interactions energy: -220.247 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.226 local terms energy: -97.702646 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 0.733333 Total energy: -297.417388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.417388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.950149 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.438 local terms energy: -93.716114 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 0.777778 Total energy: -287.731129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.731129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.394690 (E_RNA) where: Base-Base interactions energy: -208.195 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.506 local terms energy: -88.093647 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 0.822222 Total energy: -286.359554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.359554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.415771 (E_RNA) where: Base-Base interactions energy: -193.727 where: short stacking energy: -85.742 Base-Backbone interact. energy: -1.139 local terms energy: -96.549181 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 5.056 (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: 3 ===================================== Write number: 105 Temperature: 0.866667 Total energy: -277.845752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.845752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.601368 (E_RNA) where: Base-Base interactions energy: -181.602 where: short stacking energy: -81.791 Base-Backbone interact. energy: -0.135 local terms energy: -98.864003 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 2.756 (S_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: 105 Temperature: 0.911111 Total energy: -275.404378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871973 (E_RNA) where: Base-Base interactions energy: -195.977 where: short stacking energy: -77.012 Base-Backbone interact. energy: 1.899 local terms energy: -81.794177 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -13.897 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 0.955556 Total energy: -258.194297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.194297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.279619 (E_RNA) where: Base-Base interactions energy: -175.929 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.223 local terms energy: -85.126965 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 3.085 (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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -215.481198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.481198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336727 (E_RNA) where: Base-Base interactions energy: -146.073 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.473 local terms energy: -73.930495 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.600000 Total energy: -344.509853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.509853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.712577 (E_RNA) where: Base-Base interactions energy: -252.733 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.785 local terms energy: -91.194137 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.544 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: 9 ===================================== Write number: 106 Temperature: 0.644444 Total energy: -340.616385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.616385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.858892 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.662 local terms energy: -102.631861 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 0.688889 Total energy: -308.937187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.899596 (E_RNA) where: Base-Base interactions energy: -214.466 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.631 local terms energy: -99.802705 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 5.962 (S_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: 106 Temperature: 0.733333 Total energy: -310.398083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.398083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.608439 (E_RNA) where: Base-Base interactions energy: -213.166 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.504 local terms energy: -99.082107 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 0.777778 Total energy: -290.174641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.211616 (E_RNA) where: Base-Base interactions energy: -197.424 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.067 local terms energy: -98.720482 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 6.037 (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: 6 ===================================== Write number: 106 Temperature: 0.822222 Total energy: -291.786545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.892034 (E_RNA) where: Base-Base interactions energy: -208.173 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.262 local terms energy: -92.602423 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 0.866667 Total energy: -288.751084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.751084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.199021 (E_RNA) where: Base-Base interactions energy: -201.670 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.501 local terms energy: -87.302166 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 0.911111 Total energy: -283.260335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.260335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.944713 (E_RNA) where: Base-Base interactions energy: -188.650 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.647 local terms energy: -96.647146 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 2.684 (S_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: 106 Temperature: 0.955556 Total energy: -229.699883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.699883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074975 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -64.281 Base-Backbone interact. energy: -1.163 local terms energy: -73.423397 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -248.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.129070 (E_RNA) where: Base-Base interactions energy: -173.172 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.110 local terms energy: -78.847594 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 3.589 (S_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: 107 Temperature: 0.600000 Total energy: -347.865962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.865962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.068850 (E_RNA) where: Base-Base interactions energy: -249.611 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.437 local terms energy: -98.021061 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -18.513 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: 9 ===================================== Write number: 107 Temperature: 0.644444 Total energy: -341.294232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.294232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.460609 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -99.890 Base-Backbone interact. energy: 0.414 local terms energy: -102.005393 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -23.009 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: 107 Temperature: 0.688889 Total energy: -309.948696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.015960 (E_RNA) where: Base-Base interactions energy: -225.542 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.740 local terms energy: -88.734261 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 5.067 (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: 4 ===================================== Write number: 107 Temperature: 0.733333 Total energy: -306.882421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.882421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.122898 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.405 local terms energy: -94.867453 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 0.777778 Total energy: -293.278415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.278415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.560501 (E_RNA) where: Base-Base interactions energy: -197.038 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.088 local terms energy: -102.434397 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -23.445 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 0.822222 Total energy: -299.207627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.207627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.558759 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -84.158 Base-Backbone interact. energy: 0.139 local terms energy: -88.012823 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 0.866667 Total energy: -293.072119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.072119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.600136 (E_RNA) where: Base-Base interactions energy: -207.484 where: short stacking energy: -90.002 Base-Backbone interact. energy: 0.235 local terms energy: -94.350596 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 8.528 (S_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: 107 Temperature: 0.911111 Total energy: -270.245181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.127884 (E_RNA) where: Base-Base interactions energy: -180.821 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.734 local terms energy: -97.572672 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 8.883 (S_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: 107 Temperature: 0.955556 Total energy: -244.205924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.205924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.729288 (E_RNA) where: Base-Base interactions energy: -172.762 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.356 local terms energy: -74.611643 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 3.523 (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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -226.633837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.633837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.486835 (E_RNA) where: Base-Base interactions energy: -153.759 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.863 local terms energy: -76.864272 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 4.853 (S_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: 0.600000 Total energy: -338.787948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.787948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.232622 (E_RNA) where: Base-Base interactions energy: -235.635 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.893 local terms energy: -103.270524 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.644444 Total energy: -346.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.742344 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.393 local terms energy: -96.283211 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -18.481 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 0.688889 Total energy: -302.580886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.580886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.007143 (E_RNA) where: Base-Base interactions energy: -216.499 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.111 local terms energy: -86.397007 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -14.921 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 0.733333 Total energy: -299.600129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.600129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.222064 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.327 local terms energy: -94.822772 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 5.622 (S_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: 108 Temperature: 0.777778 Total energy: -298.711990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.711990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.229484 (E_RNA) where: Base-Base interactions energy: -209.766 where: short stacking energy: -84.874 Base-Backbone interact. energy: 0.187 local terms energy: -90.585220 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 0.822222 Total energy: -279.366533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.366533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.854414 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.826 local terms energy: -90.489177 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 0.866667 Total energy: -291.887658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.887658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.773894 (E_RNA) where: Base-Base interactions energy: -206.386 where: short stacking energy: -91.494 Base-Backbone interact. energy: 0.156 local terms energy: -93.543511 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 7.886 (S_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: 108 Temperature: 0.911111 Total energy: -283.098028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.098028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.255747 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.198 local terms energy: -97.884527 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 13.158 (S_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: 108 Temperature: 0.955556 Total energy: -242.726245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.726245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.705063 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.199 local terms energy: -83.821744 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 2.979 (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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -238.385115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.385115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.110082 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.580 local terms energy: -65.912543 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 3.725 (S_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: 109 Temperature: 0.600000 Total energy: -338.417088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.417088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.449145 (E_RNA) where: Base-Base interactions energy: -244.771 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.497 local terms energy: -94.300045 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.644444 Total energy: -339.062322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.143243 (E_RNA) where: Base-Base interactions energy: -247.345 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.437 local terms energy: -91.360779 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -17.812 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: 4 ===================================== Write number: 109 Temperature: 0.688889 Total energy: -309.336362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.981147 (E_RNA) where: Base-Base interactions energy: -222.181 where: short stacking energy: -90.017 Base-Backbone interact. energy: 2.106 local terms energy: -89.905730 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -17.018 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 0.733333 Total energy: -307.747872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.747872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507361 (E_RNA) where: Base-Base interactions energy: -217.518 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.504 local terms energy: -95.484517 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 5.759 (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: 8 ===================================== Write number: 109 Temperature: 0.777778 Total energy: -291.782561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.945904 (E_RNA) where: Base-Base interactions energy: -206.413 where: short stacking energy: -78.234 Base-Backbone interact. energy: -0.234 local terms energy: -85.298889 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -13.411 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: 6 ===================================== Write number: 109 Temperature: 0.822222 Total energy: -282.475961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.475961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.954057 (E_RNA) where: Base-Base interactions energy: -195.036 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.387 local terms energy: -94.531045 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -19.509 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 0.866667 Total energy: -278.513749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.513749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.329328 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -84.259 Base-Backbone interact. energy: 0.248 local terms energy: -93.049453 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 0.911111 Total energy: -274.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.403391 (E_RNA) where: Base-Base interactions energy: -195.562 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.268 local terms energy: -88.572834 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 9.478 (S_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: 109 Temperature: 0.955556 Total energy: -237.970187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.970187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.791533 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.313 local terms energy: -87.802831 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 4.821 (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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -221.833862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.793868 (E_RNA) where: Base-Base interactions energy: -177.416 where: short stacking energy: -69.567 Base-Backbone interact. energy: -1.085 local terms energy: -49.292918 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 5.960 (S_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: 110 Temperature: 0.600000 Total energy: -348.752130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.913072 (E_RNA) where: Base-Base interactions energy: -250.106 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.283 local terms energy: -99.684926 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.644444 Total energy: -341.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.172839 (E_RNA) where: Base-Base interactions energy: -247.109 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.975 local terms energy: -93.088751 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -14.658 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: 1 ===================================== Write number: 110 Temperature: 0.688889 Total energy: -308.121065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.121065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.908916 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -89.603 Base-Backbone interact. energy: -1.456 local terms energy: -92.836786 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 5.788 (S_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: 110 Temperature: 0.733333 Total energy: -305.093811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.951213 (E_RNA) where: Base-Base interactions energy: -220.370 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.436 local terms energy: -85.144862 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.857 (S_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: 110 Temperature: 0.777778 Total energy: -292.828944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.828944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.520887 (E_RNA) where: Base-Base interactions energy: -204.095 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.349 local terms energy: -96.077067 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -18.419 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 0.822222 Total energy: -284.561105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.561105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.921202 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.158 local terms energy: -79.082994 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 0.866667 Total energy: -283.224941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.224941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.421488 (E_RNA) where: Base-Base interactions energy: -194.521 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.561 local terms energy: -95.339464 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -22.205 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 0.911111 Total energy: -262.605696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.605696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.395109 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.303 local terms energy: -88.744498 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 0.955556 Total energy: -222.107247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.107247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.220895 (E_RNA) where: Base-Base interactions energy: -163.838 where: short stacking energy: -67.148 Base-Backbone interact. energy: 0.628 local terms energy: -66.010346 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 7.114 (S_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: 110 Temperature: 1.000000 Total energy: -235.262990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.262990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.487010 (E_RNA) where: Base-Base interactions energy: -164.895 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.872 local terms energy: -72.719814 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 3.224 (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: 111 Temperature: 0.600000 Total energy: -346.360881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.360881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.372082 (E_RNA) where: Base-Base interactions energy: -240.610 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.360 local terms energy: -105.685301 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.644444 Total energy: -339.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548767 (E_RNA) where: Base-Base interactions energy: -245.764 where: short stacking energy: -95.643 Base-Backbone interact. energy: -1.048 local terms energy: -92.736517 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -15.185 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: 1 ===================================== Write number: 111 Temperature: 0.688889 Total energy: -312.370739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.370739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357242 (E_RNA) where: Base-Base interactions energy: -218.400 where: short stacking energy: -88.149 Base-Backbone interact. energy: -0.445 local terms energy: -99.511875 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 5.987 (S_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: 111 Temperature: 0.733333 Total energy: -306.572366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.572366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179956 (E_RNA) where: Base-Base interactions energy: -217.214 where: short stacking energy: -92.842 Base-Backbone interact. energy: 0.044 local terms energy: -96.096164 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 6.608 (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: 4 ===================================== Write number: 111 Temperature: 0.777778 Total energy: -300.816444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.816444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.376433 (E_RNA) where: Base-Base interactions energy: -223.408 where: short stacking energy: -95.675 Base-Backbone interact. energy: 0.140 local terms energy: -79.109082 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 1.560 (S_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: 111 Temperature: 0.822222 Total energy: -310.422910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.422910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098510 (E_RNA) where: Base-Base interactions energy: -224.139 where: short stacking energy: -86.784 Base-Backbone interact. energy: -0.288 local terms energy: -86.671510 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -17.231 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 0.866667 Total energy: -285.142727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.142727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.066618 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.524 local terms energy: -96.916797 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 6.924 (S_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: 111 Temperature: 0.911111 Total energy: -271.661089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.661089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.701515 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.231 local terms energy: -87.793882 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 12.040 (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: 10 ===================================== Write number: 111 Temperature: 0.955556 Total energy: -237.313098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.313098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.842594 (E_RNA) where: Base-Base interactions energy: -173.053 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.378 local terms energy: -70.411264 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -6.912 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -233.151419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.151419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.415706 (E_RNA) where: Base-Base interactions energy: -160.007 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.268 local terms energy: -79.241096 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.600000 Total energy: -345.895698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.895698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965549 (E_RNA) where: Base-Base interactions energy: -250.460 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.354 local terms energy: -95.151474 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -14.842 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: 112 Temperature: 0.644444 Total energy: -338.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.091440 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.212 local terms energy: -103.642762 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 0.688889 Total energy: -307.857392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.432202 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.088 local terms energy: -97.004549 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 0.733333 Total energy: -289.405949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.405949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.305065 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.927 local terms energy: -91.496794 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 5.899 (S_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: 112 Temperature: 0.777778 Total energy: -316.991509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.991509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191298 (E_RNA) where: Base-Base interactions energy: -231.018 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.136 local terms energy: -86.037232 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -16.840 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: 4 ===================================== Write number: 112 Temperature: 0.822222 Total energy: -286.054954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.054954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.394948 (E_RNA) where: Base-Base interactions energy: -200.089 where: short stacking energy: -87.396 Base-Backbone interact. energy: 0.056 local terms energy: -87.361664 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 1.340 (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: 7 ===================================== Write number: 112 Temperature: 0.866667 Total energy: -285.393768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.142838 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.386 local terms energy: -97.079918 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 5.749 (S_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: 112 Temperature: 0.911111 Total energy: -267.647133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.647133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.714422 (E_RNA) where: Base-Base interactions energy: -187.048 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.285 local terms energy: -86.616157 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 0.955556 Total energy: -230.479917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.479917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610420 (E_RNA) where: Base-Base interactions energy: -169.023 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.153 local terms energy: -65.605213 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -219.945248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.527056 (E_RNA) where: Base-Base interactions energy: -163.571 where: short stacking energy: -62.499 Base-Backbone interact. energy: -0.784 local terms energy: -65.172430 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 9.582 (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: 2 ===================================== Write number: 113 Temperature: 0.600000 Total energy: -347.209103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.326932 (E_RNA) where: Base-Base interactions energy: -249.015 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.205 local terms energy: -98.107645 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -16.181 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: 9 ===================================== Write number: 113 Temperature: 0.644444 Total energy: -339.763788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.763788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.943578 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.252 local terms energy: -101.014099 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 0.688889 Total energy: -304.897488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.897488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.974102 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.252 local terms energy: -97.191369 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 5.077 (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: 113 Temperature: 0.733333 Total energy: -328.082639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.082639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129274 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.459 local terms energy: -94.759019 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -18.260 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: 113 Temperature: 0.777778 Total energy: -300.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.253407 (E_RNA) where: Base-Base interactions energy: -219.056 where: short stacking energy: -95.585 Base-Backbone interact. energy: 0.564 local terms energy: -89.074623 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 0.822222 Total energy: -281.486590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.486590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.273129 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.401 local terms energy: -96.064017 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -22.394 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 0.866667 Total energy: -287.879005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.879005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.926408 (E_RNA) where: Base-Base interactions energy: -202.488 where: short stacking energy: -86.669 Base-Backbone interact. energy: -1.004 local terms energy: -86.434598 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 2.047 (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: 3 ===================================== Write number: 113 Temperature: 0.911111 Total energy: -280.938534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.938534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.841921 (E_RNA) where: Base-Base interactions energy: -192.411 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.468 local terms energy: -91.985633 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 0.955556 Total energy: -236.969275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.969275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.903312 (E_RNA) where: Base-Base interactions energy: -162.039 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.239 local terms energy: -78.625835 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 3.934 (S_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: 113 Temperature: 1.000000 Total energy: -232.022905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.022905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.789787 (E_RNA) where: Base-Base interactions energy: -160.651 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.610 local terms energy: -77.529296 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 6.767 (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: 114 Temperature: 0.600000 Total energy: -345.172590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.232123 (E_RNA) where: Base-Base interactions energy: -250.481 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.432 local terms energy: -94.318627 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -13.695 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: 114 Temperature: 0.644444 Total energy: -335.327674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.327674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.528788 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.089 local terms energy: -95.841827 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 0.688889 Total energy: -323.745538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.745538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204854 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.570 local terms energy: -92.112876 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.459 (S_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: 114 Temperature: 0.733333 Total energy: -306.495069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.495069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007832 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.518 local terms energy: -98.142797 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 0.777778 Total energy: -308.307077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.307077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.621189 (E_RNA) where: Base-Base interactions energy: -223.644 where: short stacking energy: -96.400 Base-Backbone interact. energy: -1.010 local terms energy: -90.967408 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 7.314 (S_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: 114 Temperature: 0.822222 Total energy: -281.267342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.267342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.610031 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.649 local terms energy: -94.756368 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 6.343 (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: 114 Temperature: 0.866667 Total energy: -277.854303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.430573 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.369 local terms energy: -84.666202 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 3.576 (S_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: 114 Temperature: 0.911111 Total energy: -277.862119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.862119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.246401 (E_RNA) where: Base-Base interactions energy: -200.955 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.161 local terms energy: -77.130093 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -16.480 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: 10 ===================================== Write number: 114 Temperature: 0.955556 Total energy: -241.705527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.705527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.683806 (E_RNA) where: Base-Base interactions energy: -172.517 where: short stacking energy: -73.194 Base-Backbone interact. energy: 1.325 local terms energy: -77.492542 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 6.978 (S_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: 114 Temperature: 1.000000 Total energy: -238.835840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.835840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.683365 (E_RNA) where: Base-Base interactions energy: -173.997 where: short stacking energy: -60.414 Base-Backbone interact. energy: 1.054 local terms energy: -68.740021 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 2.848 (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: 2 ===================================== Write number: 115 Temperature: 0.600000 Total energy: -351.477664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.477664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.706282 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.506 local terms energy: -98.804246 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -16.904 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: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.644444 Total energy: -338.466234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.466234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614379 (E_RNA) where: Base-Base interactions energy: -247.190 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.628 local terms energy: -91.467146 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 0.688889 Total energy: -329.632273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.632273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.069421 (E_RNA) where: Base-Base interactions energy: -230.715 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.676 local terms energy: -98.677927 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -17.617 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 0.733333 Total energy: -305.704827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.704827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.268269 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.131 local terms energy: -98.694844 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 0.777778 Total energy: -308.974507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.974507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.780348 (E_RNA) where: Base-Base interactions energy: -221.337 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.646 local terms energy: -96.801928 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 0.822222 Total energy: -301.893178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.893178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.586200 (E_RNA) where: Base-Base interactions energy: -204.574 where: short stacking energy: -95.151 Base-Backbone interact. energy: 0.080 local terms energy: -101.092415 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 3.693 (S_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: 115 Temperature: 0.866667 Total energy: -278.718065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.718065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845146 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -80.374 Base-Backbone interact. energy: 0.071 local terms energy: -88.330623 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 5.127 (S_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: 115 Temperature: 0.911111 Total energy: -243.943975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.882608 (E_RNA) where: Base-Base interactions energy: -178.623 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.606 local terms energy: -71.653709 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 6.939 (S_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: 115 Temperature: 0.955556 Total energy: -271.131043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.131043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.100845 (E_RNA) where: Base-Base interactions energy: -193.337 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.269 local terms energy: -78.494661 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.970 (S_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: 115 Temperature: 1.000000 Total energy: -238.192835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.192835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.072234 (E_RNA) where: Base-Base interactions energy: -179.013 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.208 local terms energy: -61.850773 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 2.879 (S_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: 116 Temperature: 0.600000 Total energy: -349.403942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.403942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.416322 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.654 local terms energy: -95.259342 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -15.660 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: 9 ===================================== Write number: 116 Temperature: 0.644444 Total energy: -345.422465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.594726 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -105.645 Base-Backbone interact. energy: 0.215 local terms energy: -100.563258 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 0.688889 Total energy: -329.632777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.632777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.773134 (E_RNA) where: Base-Base interactions energy: -237.772 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.308 local terms energy: -91.693391 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -17.381 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: 1 ===================================== Write number: 116 Temperature: 0.733333 Total energy: -302.843714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.457819 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.620 local terms energy: -98.645169 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 0.777778 Total energy: -294.318713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.318713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.265376 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.484 local terms energy: -93.472857 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 2.947 (S_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: 116 Temperature: 0.822222 Total energy: -304.986835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.986835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.754348 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.232 local terms energy: -86.603246 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 7.768 (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: 7 ===================================== Write number: 116 Temperature: 0.866667 Total energy: -285.258850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.258850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.487507 (E_RNA) where: Base-Base interactions energy: -197.847 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.710 local terms energy: -91.930063 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 5.229 (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: 10 ===================================== Write number: 116 Temperature: 0.911111 Total energy: -238.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.354917 (E_RNA) where: Base-Base interactions energy: -172.539 where: short stacking energy: -76.665 Base-Backbone interact. energy: -1.119 local terms energy: -72.697718 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 7.812 (S_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: 116 Temperature: 0.955556 Total energy: -246.173911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.193383 (E_RNA) where: Base-Base interactions energy: -173.316 where: short stacking energy: -65.609 Base-Backbone interact. energy: -0.255 local terms energy: -75.621716 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -262.562301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.562301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106953 (E_RNA) where: Base-Base interactions energy: -179.018 where: short stacking energy: -73.080 Base-Backbone interact. energy: -0.913 local terms energy: -84.740436 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 1.545 (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: 2 ===================================== Write number: 117 Temperature: 0.600000 Total energy: -350.442728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.442728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.456990 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.149 local terms energy: -97.935712 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -17.999 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: 9 ===================================== Write number: 117 Temperature: 0.644444 Total energy: -347.366729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.366729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.558156 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.181 local terms energy: -100.256917 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 0.688889 Total energy: -338.470350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.470350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.686421 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.720 local terms energy: -102.133654 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -20.587 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: 1 ===================================== Write number: 117 Temperature: 0.733333 Total energy: -295.583263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.583263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250644 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.803 local terms energy: -95.014419 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 0.777778 Total energy: -280.594601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.594601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.766103 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.740 local terms energy: -91.168704 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -18.028 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 0.822222 Total energy: -297.288428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.554631 (E_RNA) where: Base-Base interactions energy: -218.440 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.161 local terms energy: -87.917321 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 0.866667 Total energy: -279.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.406936 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.486 local terms energy: -91.758330 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 0.911111 Total energy: -255.963029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.963029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.034301 (E_RNA) where: Base-Base interactions energy: -193.755 where: short stacking energy: -68.889 Base-Backbone interact. energy: -0.163 local terms energy: -65.116492 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 3.071 (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: 10 ===================================== Write number: 117 Temperature: 0.955556 Total energy: -245.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.171193 (E_RNA) where: Base-Base interactions energy: -183.518 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.880 local terms energy: -68.773330 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -5.585 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 7.204 (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: 117 Temperature: 1.000000 Total energy: -275.221648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.221648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.889901 (E_RNA) where: Base-Base interactions energy: -198.445 where: short stacking energy: -76.940 Base-Backbone interact. energy: -1.234 local terms energy: -77.210810 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 1.668 (S_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: 118 Temperature: 0.600000 Total energy: -348.758274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.758274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.771843 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -108.257 Base-Backbone interact. energy: 0.914 local terms energy: -101.014253 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.644444 Total energy: -346.784484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.784484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.868991 (E_RNA) where: Base-Base interactions energy: -253.902 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.246 local terms energy: -92.720842 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -17.223 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 0.688889 Total energy: -332.360683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.360683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.395324 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.156 local terms energy: -95.315105 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 0.733333 Total energy: -291.830296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.830296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.765102 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.528 local terms energy: -92.264683 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 0.777778 Total energy: -297.347505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.347505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.872986 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -92.027 Base-Backbone interact. energy: 0.112 local terms energy: -87.495916 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 0.822222 Total energy: -277.023808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.132151 (E_RNA) where: Base-Base interactions energy: -184.606 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.809 local terms energy: -95.716930 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 4.108 (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: 7 ===================================== Write number: 118 Temperature: 0.866667 Total energy: -278.657272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890350 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.216 local terms energy: -86.321985 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 5.233 (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: 5 ===================================== Write number: 118 Temperature: 0.911111 Total energy: -250.071820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.200225 (E_RNA) where: Base-Base interactions energy: -166.596 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.685 local terms energy: -86.919931 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -10.938 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 0.955556 Total energy: -274.869185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.869185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.731439 (E_RNA) where: Base-Base interactions energy: -196.876 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.752 local terms energy: -78.371476 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -237.832261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.832261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.287974 (E_RNA) where: Base-Base interactions energy: -174.886 where: short stacking energy: -71.538 Base-Backbone interact. energy: -1.715 local terms energy: -66.687014 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 5.456 (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: 9 ===================================== Write number: 119 Temperature: 0.600000 Total energy: -353.990624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.070613 (E_RNA) where: Base-Base interactions energy: -251.287 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.252 local terms energy: -102.571918 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.644444 Total energy: -342.111654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.222243 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.254 local terms energy: -93.472712 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -17.262 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: 8 ===================================== Write number: 119 Temperature: 0.688889 Total energy: -332.672143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.672143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.721469 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -101.728 Base-Backbone interact. energy: 0.656 local terms energy: -98.776042 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.049 (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: 6 ===================================== Write number: 119 Temperature: 0.733333 Total energy: -299.121336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.121336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.314632 (E_RNA) where: Base-Base interactions energy: -214.062 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.143 local terms energy: -95.062728 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 0.777778 Total energy: -289.060136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.060136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.434262 (E_RNA) where: Base-Base interactions energy: -196.097 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.056 local terms energy: -99.330149 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 0.822222 Total energy: -286.749402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.749402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.616706 (E_RNA) where: Base-Base interactions energy: -198.500 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.303 local terms energy: -93.813655 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 5.867 (S_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: 0.866667 Total energy: -269.123060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.123060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.556835 (E_RNA) where: Base-Base interactions energy: -186.128 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.151 local terms energy: -87.480131 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 0.911111 Total energy: -284.753954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.753954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.340132 (E_RNA) where: Base-Base interactions energy: -203.618 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.513 local terms energy: -81.272011 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 0.955556 Total energy: -249.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.629700 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -71.939 Base-Backbone interact. energy: -0.672 local terms energy: -81.104980 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 5.628 (S_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: 1.000000 Total energy: -243.470900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.470900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.410449 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.816 local terms energy: -71.564270 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -13.306 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: 2 ===================================== Write number: 120 Temperature: 0.600000 Total energy: -348.880134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.880134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.001459 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.641 local terms energy: -94.712140 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -14.828 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: 9 ===================================== Write number: 120 Temperature: 0.644444 Total energy: -352.932952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.932952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943021 (E_RNA) where: Base-Base interactions energy: -256.773 where: short stacking energy: -111.576 Base-Backbone interact. energy: 0.580 local terms energy: -97.568431 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 0.688889 Total energy: -333.801581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.801581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.819703 (E_RNA) where: Base-Base interactions energy: -236.438 where: short stacking energy: -98.710 Base-Backbone interact. energy: -0.475 local terms energy: -98.970039 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 0.733333 Total energy: -300.581571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.581571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.938861 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.404 local terms energy: -95.280985 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 9.357 (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: 120 Temperature: 0.777778 Total energy: -299.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.962045 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.279 local terms energy: -90.780989 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 5.912 (S_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: 0.822222 Total energy: -285.480754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.480754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.724233 (E_RNA) where: Base-Base interactions energy: -197.490 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.636 local terms energy: -91.598219 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 4.243 (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: 4 ===================================== Write number: 120 Temperature: 0.866667 Total energy: -289.326675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.326675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179770 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.972 local terms energy: -76.975595 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 0.911111 Total energy: -259.035079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.035079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.487816 (E_RNA) where: Base-Base interactions energy: -181.734 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.110 local terms energy: -85.050306 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 0.955556 Total energy: -244.536402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.536402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.753048 (E_RNA) where: Base-Base interactions energy: -181.855 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.472 local terms energy: -68.426722 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 6.217 (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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -240.838657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.838657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.849099 (E_RNA) where: Base-Base interactions energy: -168.618 where: short stacking energy: -73.660 Base-Backbone interact. energy: -0.531 local terms energy: -75.699963 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 4.010 (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: 2 ===================================== Write number: 121 Temperature: 0.600000 Total energy: -348.155510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.155510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.361536 (E_RNA) where: Base-Base interactions energy: -251.994 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.481 local terms energy: -95.886334 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -16.305 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.644444 Total energy: -344.814436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.814436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.042025 (E_RNA) where: Base-Base interactions energy: -239.030 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.107 local terms energy: -105.959617 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 0.688889 Total energy: -354.256661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.256661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.347301 (E_RNA) where: Base-Base interactions energy: -249.143 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.191 local terms energy: -105.145428 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 0.733333 Total energy: -292.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.536981 (E_RNA) where: Base-Base interactions energy: -204.207 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.233 local terms energy: -94.097270 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -17.233 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: 6 ===================================== Write number: 121 Temperature: 0.777778 Total energy: -296.395888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.395888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.549940 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.479 local terms energy: -90.465231 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 6.154 (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: 7 ===================================== Write number: 121 Temperature: 0.822222 Total energy: -290.973492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.973492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.348331 (E_RNA) where: Base-Base interactions energy: -198.875 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.530 local terms energy: -97.125570 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 0.866667 Total energy: -296.050468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.050468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.185312 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -82.296 Base-Backbone interact. energy: 0.397 local terms energy: -89.989030 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 1.135 (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: 10 ===================================== Write number: 121 Temperature: 0.911111 Total energy: -253.829613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.829613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942417 (E_RNA) where: Base-Base interactions energy: -187.681 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.735 local terms energy: -70.526812 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 5.113 (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: 3 ===================================== Write number: 121 Temperature: 0.955556 Total energy: -242.170917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.170917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.359112 (E_RNA) where: Base-Base interactions energy: -167.414 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.315 local terms energy: -79.629791 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 5.188 (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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -244.455692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.455692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.552112 (E_RNA) where: Base-Base interactions energy: -170.303 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.090 local terms energy: -76.202179 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.600000 Total energy: -344.287735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542615 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.070 local terms energy: -105.671590 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.255 (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: 2 ===================================== Write number: 122 Temperature: 0.644444 Total energy: -344.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161380 (E_RNA) where: Base-Base interactions energy: -248.455 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.487 local terms energy: -96.219273 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -15.010 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: 9 ===================================== Write number: 122 Temperature: 0.688889 Total energy: -349.295643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.295643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.337382 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -108.148 Base-Backbone interact. energy: 0.174 local terms energy: -96.554956 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 0.733333 Total energy: -304.123434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.123434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.143536 (E_RNA) where: Base-Base interactions energy: -211.671 where: short stacking energy: -81.605 Base-Backbone interact. energy: -1.023 local terms energy: -96.449160 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 5.020 (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: 122 Temperature: 0.777778 Total energy: -294.194949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.194949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.094491 (E_RNA) where: Base-Base interactions energy: -212.299 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.110 local terms energy: -91.169012 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 0.822222 Total energy: -282.329222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.329222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165090 (E_RNA) where: Base-Base interactions energy: -192.123 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.226 local terms energy: -94.815868 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 4.836 (S_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: 122 Temperature: 0.866667 Total energy: -296.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.477144 (E_RNA) where: Base-Base interactions energy: -206.443 where: short stacking energy: -83.962 Base-Backbone interact. energy: 0.490 local terms energy: -91.635352 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 0.911111 Total energy: -262.692277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.692277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511884 (E_RNA) where: Base-Base interactions energy: -193.349 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.637 local terms energy: -73.526202 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 4.820 (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: 3 ===================================== Write number: 122 Temperature: 0.955556 Total energy: -244.660280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.660280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.467474 (E_RNA) where: Base-Base interactions energy: -172.798 where: short stacking energy: -75.712 Base-Backbone interact. energy: -1.918 local terms energy: -74.795916 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 4.807 (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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -249.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.901146 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -71.707 Base-Backbone interact. energy: 2.277 local terms energy: -81.392436 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 3.008 (S_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: 123 Temperature: 0.600000 Total energy: -334.408189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.517590 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.184 local terms energy: -95.173911 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.644444 Total energy: -347.591333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.591333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.848452 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.322 local terms energy: -97.071951 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 0.688889 Total energy: -336.561908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.561908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581985 (E_RNA) where: Base-Base interactions energy: -252.639 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.565 local terms energy: -83.377773 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -15.791 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: 1 ===================================== Write number: 123 Temperature: 0.733333 Total energy: -307.843107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.843107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.948921 (E_RNA) where: Base-Base interactions energy: -212.242 where: short stacking energy: -83.859 Base-Backbone interact. energy: -1.073 local terms energy: -99.633283 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 5.106 (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: 6 ===================================== Write number: 123 Temperature: 0.777778 Total energy: -290.451028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.451028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.450375 (E_RNA) where: Base-Base interactions energy: -210.433 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.331 local terms energy: -91.890604 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 0.822222 Total energy: -301.200155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.200155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.800006 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -90.994 Base-Backbone interact. energy: -1.225 local terms energy: -84.274380 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 0.866667 Total energy: -281.166339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.166339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923621 (E_RNA) where: Base-Base interactions energy: -189.330 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.848 local terms energy: -97.548700 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 0.911111 Total energy: -265.724418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.724418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911029 (E_RNA) where: Base-Base interactions energy: -176.576 where: short stacking energy: -75.193 Base-Backbone interact. energy: -0.215 local terms energy: -90.119648 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 1.187 (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: 10 ===================================== Write number: 123 Temperature: 0.955556 Total energy: -265.896023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.426829 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.544 local terms energy: -83.324000 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -238.535752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.535752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.253571 (E_RNA) where: Base-Base interactions energy: -171.755 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.110 local terms energy: -70.388159 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -0.831 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 3.718 (S_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: 124 Temperature: 0.600000 Total energy: -356.043395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.043395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.093094 (E_RNA) where: Base-Base interactions energy: -254.973 where: short stacking energy: -107.002 Base-Backbone interact. energy: 0.288 local terms energy: -102.571616 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.644444 Total energy: -336.740399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.740399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.071702 (E_RNA) where: Base-Base interactions energy: -241.674 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.222 local terms energy: -95.175896 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -18.583 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 0.688889 Total energy: -340.958631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.958631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.097770 (E_RNA) where: Base-Base interactions energy: -249.223 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.365 local terms energy: -91.509045 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -16.266 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: 124 Temperature: 0.733333 Total energy: -304.002691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.002691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.722780 (E_RNA) where: Base-Base interactions energy: -210.943 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.215 local terms energy: -97.565002 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -16.423 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 0.777778 Total energy: -291.473516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.473516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.079599 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.724 local terms energy: -87.627917 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -14.333 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 0.822222 Total energy: -297.509481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.509481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.484018 (E_RNA) where: Base-Base interactions energy: -223.187 where: short stacking energy: -92.624 Base-Backbone interact. energy: -0.302 local terms energy: -82.994507 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 8.975 (S_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: 124 Temperature: 0.866667 Total energy: -289.909683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.909683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.252613 (E_RNA) where: Base-Base interactions energy: -200.159 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.049 local terms energy: -95.762226 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 0.911111 Total energy: -261.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.818810 (E_RNA) where: Base-Base interactions energy: -176.930 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.280 local terms energy: -87.609148 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 3.811 (S_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: 124 Temperature: 0.955556 Total energy: -259.005242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.005242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.355999 (E_RNA) where: Base-Base interactions energy: -178.514 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.615 local terms energy: -83.226609 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 3.351 (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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -249.382224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.382224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.189441 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -72.751 Base-Backbone interact. energy: -0.601 local terms energy: -71.372339 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -12.660 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.600000 Total energy: -356.428664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.535980 (E_RNA) where: Base-Base interactions energy: -255.526 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.284 local terms energy: -101.488287 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.644444 Total energy: -356.365345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.365345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.473056 (E_RNA) where: Base-Base interactions energy: -256.820 where: short stacking energy: -98.998 Base-Backbone interact. energy: -0.632 local terms energy: -99.020991 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -15.921 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: 8 ===================================== Write number: 125 Temperature: 0.688889 Total energy: -343.800858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.800858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.000657 (E_RNA) where: Base-Base interactions energy: -244.125 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.189 local terms energy: -99.686079 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -22.156 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: 4 ===================================== Write number: 125 Temperature: 0.733333 Total energy: -304.638346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.638346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.315614 (E_RNA) where: Base-Base interactions energy: -213.180 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.655 local terms energy: -91.480093 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -16.791 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 0.777778 Total energy: -290.089048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.089048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.565908 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.302 local terms energy: -91.137190 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 4.477 (S_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: 125 Temperature: 0.822222 Total energy: -297.124102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.124102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.142524 (E_RNA) where: Base-Base interactions energy: -221.125 where: short stacking energy: -91.791 Base-Backbone interact. energy: 0.637 local terms energy: -85.655128 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 9.018 (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: 7 ===================================== Write number: 125 Temperature: 0.866667 Total energy: -276.581933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.226828 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.450 local terms energy: -94.075606 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 0.911111 Total energy: -266.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380606 (E_RNA) where: Base-Base interactions energy: -184.896 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.829 local terms energy: -83.655532 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 2.900 (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: 125 Temperature: 0.955556 Total energy: -258.042402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.042402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.081374 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.430 local terms energy: -85.288443 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -258.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.416519 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -83.059 Base-Backbone interact. energy: 2.005 local terms energy: -62.574859 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 5.521 (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: 2 ===================================== Write number: 126 Temperature: 0.600000 Total energy: -356.949956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.949956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.990086 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.364 local terms energy: -95.975776 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -16.115 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: 9 ===================================== Write number: 126 Temperature: 0.644444 Total energy: -351.273935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.273935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.374347 (E_RNA) where: Base-Base interactions energy: -256.395 where: short stacking energy: -111.640 Base-Backbone interact. energy: 0.368 local terms energy: -95.396513 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 0.688889 Total energy: -305.845763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.845763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.339050 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.759 local terms energy: -92.577793 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -16.902 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 0.733333 Total energy: -332.192862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.192862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.257696 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -95.413 Base-Backbone interact. energy: 0.187 local terms energy: -100.294864 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -21.801 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: 126 Temperature: 0.777778 Total energy: -291.706718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.706718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.642886 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -83.369 Base-Backbone interact. energy: -0.350 local terms energy: -94.406024 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 5.936 (S_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: 126 Temperature: 0.822222 Total energy: -295.428688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.428688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.849180 (E_RNA) where: Base-Base interactions energy: -211.053 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.101 local terms energy: -91.813181 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 0.866667 Total energy: -276.607372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.607372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686876 (E_RNA) where: Base-Base interactions energy: -184.160 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.351 local terms energy: -95.158820 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 0.911111 Total energy: -257.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.618657 (E_RNA) where: Base-Base interactions energy: -179.633 where: short stacking energy: -77.405 Base-Backbone interact. energy: 1.625 local terms energy: -83.881580 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 0.955556 Total energy: -261.627540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.627540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.407895 (E_RNA) where: Base-Base interactions energy: -191.046 where: short stacking energy: -81.813 Base-Backbone interact. energy: 0.071 local terms energy: -78.648672 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -258.464383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.464383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.609362 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.661 local terms energy: -81.853733 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.600000 Total energy: -359.818990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898528 (E_RNA) where: Base-Base interactions energy: -261.764 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.236 local terms energy: -97.898671 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -18.184 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: 127 Temperature: 0.644444 Total energy: -348.100912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.100912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.187451 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.221 local terms energy: -93.778648 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 0.688889 Total energy: -310.077936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.077936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.599709 (E_RNA) where: Base-Base interactions energy: -213.350 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.824 local terms energy: -96.694670 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 0.733333 Total energy: -331.370046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.370046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.134046 (E_RNA) where: Base-Base interactions energy: -237.077 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.288 local terms energy: -94.779780 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 0.777778 Total energy: -294.971312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.971312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.019362 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.414 local terms energy: -94.262497 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 5.048 (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: 7 ===================================== Write number: 127 Temperature: 0.822222 Total energy: -284.162981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.162981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.581741 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.511 local terms energy: -96.321816 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 2.419 (S_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: 127 Temperature: 0.866667 Total energy: -289.335279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.335279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.014130 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -88.407 Base-Backbone interact. energy: 0.853 local terms energy: -86.486850 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 0.911111 Total energy: -282.916127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.916127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.044484 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -90.253 Base-Backbone interact. energy: 0.226 local terms energy: -80.139770 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 7.128 (S_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: 127 Temperature: 0.955556 Total energy: -256.507058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.507058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.808334 (E_RNA) where: Base-Base interactions energy: -178.968 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.105 local terms energy: -80.735557 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 3.301 (S_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: 127 Temperature: 1.000000 Total energy: -253.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.453664 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -82.086 Base-Backbone interact. energy: -0.369 local terms energy: -81.302892 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 3.509 (S_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: 128 Temperature: 0.600000 Total energy: -350.391464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.391464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427656 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.413 local terms energy: -97.610419 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.873 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: 2 ===================================== Write number: 128 Temperature: 0.644444 Total energy: -352.538861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.538861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.554362 (E_RNA) where: Base-Base interactions energy: -255.114 where: short stacking energy: -99.400 Base-Backbone interact. energy: -0.371 local terms energy: -97.068785 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -17.407 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: 8 ===================================== Write number: 128 Temperature: 0.688889 Total energy: -332.817605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.817605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.402974 (E_RNA) where: Base-Base interactions energy: -231.474 where: short stacking energy: -94.305 Base-Backbone interact. energy: -0.289 local terms energy: -101.639762 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -20.526 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 0.733333 Total energy: -301.556016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.556016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.055136 (E_RNA) where: Base-Base interactions energy: -211.584 where: short stacking energy: -83.770 Base-Backbone interact. energy: -0.912 local terms energy: -89.961502 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 0.777778 Total energy: -289.849565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.849565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.183916 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.597 local terms energy: -91.674655 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 5.334 (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: 1 ===================================== Write number: 128 Temperature: 0.822222 Total energy: -293.963119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.963119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.111888 (E_RNA) where: Base-Base interactions energy: -198.457 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.255 local terms energy: -100.399812 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 5.149 (S_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: 128 Temperature: 0.866667 Total energy: -298.076552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.076552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.607059 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -93.498 Base-Backbone interact. energy: 0.246 local terms energy: -84.215220 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -14.295 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 0.911111 Total energy: -282.825197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.825197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030665 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.154 local terms energy: -88.820360 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 0.955556 Total energy: -259.215680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.215680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.392748 (E_RNA) where: Base-Base interactions energy: -183.661 where: short stacking energy: -70.283 Base-Backbone interact. energy: 0.767 local terms energy: -79.499454 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 3.177 (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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -241.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.458992 (E_RNA) where: Base-Base interactions energy: -170.319 where: short stacking energy: -72.712 Base-Backbone interact. energy: -1.042 local terms energy: -73.097956 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 3.431 (S_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: 129 Temperature: 0.600000 Total energy: -355.132788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.132788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158284 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.414 local terms energy: -101.878932 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.644444 Total energy: -343.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.145451 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -98.930 Base-Backbone interact. energy: 1.146 local terms energy: -97.796165 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -18.090 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: 8 ===================================== Write number: 129 Temperature: 0.688889 Total energy: -331.907255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.907255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.481769 (E_RNA) where: Base-Base interactions energy: -237.480 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.671 local terms energy: -94.330947 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -18.389 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 0.733333 Total energy: -295.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.839003 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.089 local terms energy: -95.873194 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 5.099 (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: 4 ===================================== Write number: 129 Temperature: 0.777778 Total energy: -295.570037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.570037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.164777 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -81.221 Base-Backbone interact. energy: -0.467 local terms energy: -93.570268 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 0.822222 Total energy: -287.729488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.681582 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -92.026 Base-Backbone interact. energy: 1.477 local terms energy: -83.971533 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 0.866667 Total energy: -292.228995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.228995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.203201 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -85.003 Base-Backbone interact. energy: -0.739 local terms energy: -89.227189 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -17.409 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 0.911111 Total energy: -260.871567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.871567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.926096 (E_RNA) where: Base-Base interactions energy: -185.873 where: short stacking energy: -83.023 Base-Backbone interact. energy: 0.766 local terms energy: -79.552330 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 0.955556 Total energy: -272.887219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.420550 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -88.177 Base-Backbone interact. energy: 0.200 local terms energy: -83.302778 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -255.823506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.929297 (E_RNA) where: Base-Base interactions energy: -177.622 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.220 local terms energy: -81.087553 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 3.106 (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: 9 ===================================== Write number: 130 Temperature: 0.600000 Total energy: -353.800940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.800940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.921007 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.512 local terms energy: -99.649109 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.644444 Total energy: -346.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.205302 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -98.940 Base-Backbone interact. energy: -1.328 local terms energy: -94.580149 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -19.067 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: 8 ===================================== Write number: 130 Temperature: 0.688889 Total energy: -331.395195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.395195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.118951 (E_RNA) where: Base-Base interactions energy: -232.610 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.233 local terms energy: -99.275941 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.724 (S_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: 130 Temperature: 0.733333 Total energy: -307.943072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.943072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749966 (E_RNA) where: Base-Base interactions energy: -216.173 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.709 local terms energy: -96.867180 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -20.431 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 0.777778 Total energy: -293.525101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.525101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.924365 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.501 local terms energy: -85.531370 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -16.903 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: 10 ===================================== Write number: 130 Temperature: 0.822222 Total energy: -274.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.820031 (E_RNA) where: Base-Base interactions energy: -201.150 where: short stacking energy: -84.250 Base-Backbone interact. energy: -1.153 local terms energy: -78.517161 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 6.200 (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: 1 ===================================== Write number: 130 Temperature: 0.866667 Total energy: -295.843395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.843395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.931766 (E_RNA) where: Base-Base interactions energy: -200.295 where: short stacking energy: -76.401 Base-Backbone interact. energy: -1.477 local terms energy: -99.159599 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 5.088 (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: 5 ===================================== Write number: 130 Temperature: 0.911111 Total energy: -262.818053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.818053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.977613 (E_RNA) where: Base-Base interactions energy: -185.339 where: short stacking energy: -79.690 Base-Backbone interact. energy: 0.565 local terms energy: -81.192515 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 0.955556 Total energy: -276.376296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.376296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.988506 (E_RNA) where: Base-Base interactions energy: -198.958 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.553 local terms energy: -84.478098 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 7.612 (S_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: 130 Temperature: 1.000000 Total energy: -269.538369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.538369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.129826 (E_RNA) where: Base-Base interactions energy: -190.174 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.292 local terms energy: -81.234367 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.600000 Total energy: -353.237052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.444577 (E_RNA) where: Base-Base interactions energy: -248.261 where: short stacking energy: -106.980 Base-Backbone interact. energy: -1.204 local terms energy: -104.713647 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.644444 Total energy: -339.456415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.565275 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.109 local terms energy: -99.217338 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -20.774 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: 131 Temperature: 0.688889 Total energy: -343.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216355 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.468 local terms energy: -88.147190 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -17.177 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: 131 Temperature: 0.733333 Total energy: -295.825040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.825040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.128085 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.202 local terms energy: -94.902970 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -20.204 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 0.777778 Total energy: -289.022951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.459460 (E_RNA) where: Base-Base interactions energy: -207.409 where: short stacking energy: -85.884 Base-Backbone interact. energy: -0.204 local terms energy: -81.937378 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 0.822222 Total energy: -299.064717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.064717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.142496 (E_RNA) where: Base-Base interactions energy: -206.784 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.597 local terms energy: -96.761604 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 5.078 (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: 131 Temperature: 0.866667 Total energy: -279.931459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.931459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.330684 (E_RNA) where: Base-Base interactions energy: -217.018 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.755 local terms energy: -69.557386 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 7.399 (S_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: 131 Temperature: 0.911111 Total energy: -277.407914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.407914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.842127 (E_RNA) where: Base-Base interactions energy: -193.711 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.736 local terms energy: -90.400495 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 0.955556 Total energy: -267.989456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.989456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.038271 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.003 local terms energy: -84.933469 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 2.049 (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: 131 Temperature: 1.000000 Total energy: -270.878056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.878056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.263761 (E_RNA) where: Base-Base interactions energy: -190.379 where: short stacking energy: -78.955 Base-Backbone interact. energy: -0.497 local terms energy: -81.958604 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.600000 Total energy: -347.344538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.344538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.412155 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.248 local terms energy: -101.462017 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.644444 Total energy: -345.235422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.235422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248295 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.862 local terms energy: -98.910637 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 0.688889 Total energy: -342.854124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864828 (E_RNA) where: Base-Base interactions energy: -250.611 where: short stacking energy: -98.814 Base-Backbone interact. energy: 1.703 local terms energy: -93.956850 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -19.210 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: 7 ===================================== Write number: 132 Temperature: 0.733333 Total energy: -294.735481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.735481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.087402 (E_RNA) where: Base-Base interactions energy: -207.767 where: short stacking energy: -81.894 Base-Backbone interact. energy: -1.490 local terms energy: -92.415282 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 0.777778 Total energy: -297.347222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.347222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554633 (E_RNA) where: Base-Base interactions energy: -203.990 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.232 local terms energy: -97.331859 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -19.484 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 0.822222 Total energy: -294.975604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.975604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.628098 (E_RNA) where: Base-Base interactions energy: -208.461 where: short stacking energy: -80.157 Base-Backbone interact. energy: 0.199 local terms energy: -87.365336 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -15.287 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 0.866667 Total energy: -276.662702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.423397 (E_RNA) where: Base-Base interactions energy: -201.573 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.660 local terms energy: -81.837411 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 0.911111 Total energy: -282.427111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.427111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.352933 (E_RNA) where: Base-Base interactions energy: -207.112 where: short stacking energy: -91.610 Base-Backbone interact. energy: 1.219 local terms energy: -85.246926 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 0.955556 Total energy: -267.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.099394 (E_RNA) where: Base-Base interactions energy: -188.732 where: short stacking energy: -77.718 Base-Backbone interact. energy: -0.339 local terms energy: -83.738001 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -261.949739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.949739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.426982 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.008 local terms energy: -91.369515 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.600000 Total energy: -343.659532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.659532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.732467 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -103.543 Base-Backbone interact. energy: -0.447 local terms energy: -101.347497 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.644444 Total energy: -341.654738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.654738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.738035 (E_RNA) where: Base-Base interactions energy: -243.771 where: short stacking energy: -107.398 Base-Backbone interact. energy: -0.354 local terms energy: -97.834328 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 0.688889 Total energy: -339.016608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.016608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.045667 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -101.932 Base-Backbone interact. energy: 0.872 local terms energy: -96.516561 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -17.317 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: 1 ===================================== Write number: 133 Temperature: 0.733333 Total energy: -299.824749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.088647 (E_RNA) where: Base-Base interactions energy: -208.552 where: short stacking energy: -83.158 Base-Backbone interact. energy: -0.381 local terms energy: -96.155752 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 5.264 (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: 7 ===================================== Write number: 133 Temperature: 0.777778 Total energy: -294.088124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724644 (E_RNA) where: Base-Base interactions energy: -204.238 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.195 local terms energy: -98.258917 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 0.822222 Total energy: -289.842056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.842056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.479098 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.236 local terms energy: -82.603567 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 0.866667 Total energy: -280.432860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.432860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.377787 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.524 local terms energy: -74.760563 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 6.945 (S_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: 133 Temperature: 0.911111 Total energy: -269.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.119538 (E_RNA) where: Base-Base interactions energy: -193.866 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.134 local terms energy: -85.780323 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 0.955556 Total energy: -285.230250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.294389 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.152 local terms energy: -89.628592 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 9.064 (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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -252.086654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.086654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389987 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -68.074 Base-Backbone interact. energy: -0.018 local terms energy: -80.577789 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 1.303 (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: 9 ===================================== Write number: 134 Temperature: 0.600000 Total energy: -350.147861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.375001 (E_RNA) where: Base-Base interactions energy: -250.481 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.330 local terms energy: -99.637572 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.644444 Total energy: -337.663451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.663451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.871956 (E_RNA) where: Base-Base interactions energy: -243.586 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.223 local terms energy: -94.969099 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 0.688889 Total energy: -306.639816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.639816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.709627 (E_RNA) where: Base-Base interactions energy: -217.377 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.198 local terms energy: -93.134634 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 4.070 (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: 2 ===================================== Write number: 134 Temperature: 0.733333 Total energy: -334.705158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.705158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.786197 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.149 local terms energy: -90.574727 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -17.512 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: 4 ===================================== Write number: 134 Temperature: 0.777778 Total energy: -296.671757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.671757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.324534 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -78.113 Base-Backbone interact. energy: -1.338 local terms energy: -92.765964 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 0.822222 Total energy: -292.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.328970 (E_RNA) where: Base-Base interactions energy: -204.255 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.959 local terms energy: -94.267712 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 0.866667 Total energy: -282.874310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.874310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.736096 (E_RNA) where: Base-Base interactions energy: -198.280 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.076 local terms energy: -92.533205 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 0.911111 Total energy: -274.743890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.743890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.480788 (E_RNA) where: Base-Base interactions energy: -205.565 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.440 local terms energy: -75.475659 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 6.737 (S_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: 134 Temperature: 0.955556 Total energy: -279.261489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.096778 (E_RNA) where: Base-Base interactions energy: -205.384 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.296 local terms energy: -83.161440 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 8.835 (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: 134 Temperature: 1.000000 Total energy: -257.613456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.613456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.079214 (E_RNA) where: Base-Base interactions energy: -175.538 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.155 local terms energy: -85.068982 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.600000 Total energy: -352.524177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.524177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630553 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -108.433 Base-Backbone interact. energy: -0.355 local terms energy: -99.812992 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.644444 Total energy: -339.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081361 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -103.485 Base-Backbone interact. energy: 0.191 local terms energy: -101.278908 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 0.688889 Total energy: -311.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.212198 (E_RNA) where: Base-Base interactions energy: -220.392 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.412 local terms energy: -96.408442 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 5.760 (S_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: 135 Temperature: 0.733333 Total energy: -335.614930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.614930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.781461 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.110 local terms energy: -85.004715 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -17.024 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: 4 ===================================== Write number: 135 Temperature: 0.777778 Total energy: -299.986780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.986780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.619202 (E_RNA) where: Base-Base interactions energy: -206.295 where: short stacking energy: -79.950 Base-Backbone interact. energy: -1.125 local terms energy: -93.198989 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -15.248 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 0.822222 Total energy: -294.432417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.432417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.600286 (E_RNA) where: Base-Base interactions energy: -200.099 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.086 local terms energy: -100.732324 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 0.866667 Total energy: -274.488592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.488592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.518699 (E_RNA) where: Base-Base interactions energy: -200.437 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.258 local terms energy: -81.215420 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 0.911111 Total energy: -268.939809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.939809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.552150 (E_RNA) where: Base-Base interactions energy: -207.889 where: short stacking energy: -91.348 Base-Backbone interact. energy: -0.843 local terms energy: -66.820217 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -9.521 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 6.612 (S_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: 135 Temperature: 0.955556 Total energy: -278.405062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.545808 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -83.805 Base-Backbone interact. energy: 0.411 local terms energy: -83.719524 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -264.704755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.704755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.775388 (E_RNA) where: Base-Base interactions energy: -180.560 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.191 local terms energy: -88.457891 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.600000 Total energy: -349.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062057 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.328 local terms energy: -100.935148 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.644444 Total energy: -342.028331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.028331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.040779 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.060 local terms energy: -100.271786 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 0.688889 Total energy: -337.667996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.667996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836783 (E_RNA) where: Base-Base interactions energy: -242.110 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.306 local terms energy: -95.420742 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -18.832 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: 1 ===================================== Write number: 136 Temperature: 0.733333 Total energy: -318.172159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.172159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.085054 (E_RNA) where: Base-Base interactions energy: -218.709 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.950 local terms energy: -103.425663 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 4.913 (S_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: 136 Temperature: 0.777778 Total energy: -299.370136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.002791 (E_RNA) where: Base-Base interactions energy: -208.584 where: short stacking energy: -80.741 Base-Backbone interact. energy: 2.436 local terms energy: -93.854373 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -15.512 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 0.822222 Total energy: -295.678618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.678618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.680063 (E_RNA) where: Base-Base interactions energy: -200.354 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.155 local terms energy: -101.171449 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 6.001 (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: 136 Temperature: 0.866667 Total energy: -280.612571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.612571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.328631 (E_RNA) where: Base-Base interactions energy: -215.700 where: short stacking energy: -90.635 Base-Backbone interact. energy: -0.721 local terms energy: -71.099679 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 0.911111 Total energy: -275.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.130522 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -77.606 Base-Backbone interact. energy: 0.557 local terms energy: -82.857940 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 0.955556 Total energy: -268.905257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.905257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138894 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -79.463 Base-Backbone interact. energy: 0.219 local terms energy: -82.460051 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -244.464739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.464739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.434183 (E_RNA) where: Base-Base interactions energy: -175.746 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.802 local terms energy: -73.188159 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.600000 Total energy: -356.028509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.028509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.098593 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.253 local terms energy: -102.507689 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.644444 Total energy: -342.949300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.949300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.153618 (E_RNA) where: Base-Base interactions energy: -243.726 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.394 local terms energy: -99.487223 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 0.688889 Total energy: -341.629002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.629002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791409 (E_RNA) where: Base-Base interactions energy: -250.457 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.521 local terms energy: -90.813149 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -18.755 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: 4 ===================================== Write number: 137 Temperature: 0.733333 Total energy: -306.337760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.246875 (E_RNA) where: Base-Base interactions energy: -214.988 where: short stacking energy: -83.917 Base-Backbone interact. energy: -1.405 local terms energy: -90.853283 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.909 (S_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: 0.777778 Total energy: -307.852007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.852007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.490178 (E_RNA) where: Base-Base interactions energy: -213.275 where: short stacking energy: -86.319 Base-Backbone interact. energy: 0.393 local terms energy: -99.607767 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 4.638 (S_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: 137 Temperature: 0.822222 Total energy: -281.333859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.333859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.210976 (E_RNA) where: Base-Base interactions energy: -213.302 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.615 local terms energy: -74.293185 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 6.877 (S_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: 137 Temperature: 0.866667 Total energy: -290.725986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.179262 (E_RNA) where: Base-Base interactions energy: -200.759 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.270 local terms energy: -95.445399 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 0.911111 Total energy: -275.375565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.375565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.198598 (E_RNA) where: Base-Base interactions energy: -204.207 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.310 local terms energy: -80.681911 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 9.823 (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: 137 Temperature: 0.955556 Total energy: -268.743731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.743731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.168050 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -85.592 Base-Backbone interact. energy: -0.135 local terms energy: -74.058035 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -239.051763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.051763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.261192 (E_RNA) where: Base-Base interactions energy: -160.725 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.105 local terms energy: -82.431142 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 4.209 (S_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: 138 Temperature: 0.600000 Total energy: -346.137456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.269235 (E_RNA) where: Base-Base interactions energy: -245.470 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.340 local terms energy: -100.991133 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.644444 Total energy: -349.563415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.563415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.636825 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.338 local terms energy: -97.109665 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -22.499 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: 138 Temperature: 0.688889 Total energy: -334.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.135155 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.585 local terms energy: -89.181378 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -17.135 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: 4 ===================================== Write number: 138 Temperature: 0.733333 Total energy: -307.606324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.606324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.961862 (E_RNA) where: Base-Base interactions energy: -210.813 where: short stacking energy: -82.252 Base-Backbone interact. energy: -0.938 local terms energy: -97.282596 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 0.777778 Total energy: -292.580871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.580871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.951715 (E_RNA) where: Base-Base interactions energy: -215.136 where: short stacking energy: -88.047 Base-Backbone interact. energy: -1.133 local terms energy: -83.878895 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 0.822222 Total energy: -306.197299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.197299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.433977 (E_RNA) where: Base-Base interactions energy: -217.453 where: short stacking energy: -85.197 Base-Backbone interact. energy: 0.637 local terms energy: -93.617901 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -18.989 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 0.866667 Total energy: -262.316258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.316258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.869381 (E_RNA) where: Base-Base interactions energy: -186.474 where: short stacking energy: -74.413 Base-Backbone interact. energy: -0.364 local terms energy: -86.088126 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 0.911111 Total energy: -284.899779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.899779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.166267 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.237 local terms energy: -89.042373 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 0.955556 Total energy: -282.410342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.410342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.612790 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -75.831 Base-Backbone interact. energy: -0.331 local terms energy: -90.146022 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -248.803400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.803400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.793151 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -67.963 Base-Backbone interact. energy: -0.961 local terms energy: -89.033980 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.600000 Total energy: -345.963013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.963013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.052597 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.411 local terms energy: -105.771723 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -23.839 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: 139 Temperature: 0.644444 Total energy: -338.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.341620 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.364 local terms energy: -90.947584 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -16.496 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: 9 ===================================== Write number: 139 Temperature: 0.688889 Total energy: -347.792063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.792063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.971400 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.380 local terms energy: -94.131764 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -21.587 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: 4 ===================================== Write number: 139 Temperature: 0.733333 Total energy: -306.496145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.496145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.236511 (E_RNA) where: Base-Base interactions energy: -212.037 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.932 local terms energy: -94.267743 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.740 (S_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: 139 Temperature: 0.777778 Total energy: -300.251148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.092432 (E_RNA) where: Base-Base interactions energy: -219.808 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.872 local terms energy: -86.412490 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 6.841 (S_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: 0.822222 Total energy: -304.408367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.408367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790855 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.593 local terms energy: -93.269473 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 0.866667 Total energy: -257.341853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.341853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.245285 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.485 local terms energy: -77.608252 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 0.911111 Total energy: -278.991343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.991343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.056108 (E_RNA) where: Base-Base interactions energy: -190.719 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.375 local terms energy: -92.962051 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 5.065 (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: 139 Temperature: 0.955556 Total energy: -289.059268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.059268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.466734 (E_RNA) where: Base-Base interactions energy: -203.901 where: short stacking energy: -77.486 Base-Backbone interact. energy: -0.627 local terms energy: -88.145068 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -245.562219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.562219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.268364 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -71.152 Base-Backbone interact. energy: -0.157 local terms energy: -89.107746 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -18.115 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.600000 Total energy: -348.413436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.413436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.635073 (E_RNA) where: Base-Base interactions energy: -241.732 where: short stacking energy: -105.643 Base-Backbone interact. energy: 0.769 local terms energy: -107.782245 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.644444 Total energy: -342.128358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.160765 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.397 local terms energy: -93.262465 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -18.245 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: 9 ===================================== Write number: 140 Temperature: 0.688889 Total energy: -344.360800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.360800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.445366 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.369 local terms energy: -97.534452 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.085 (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: 4 ===================================== Write number: 140 Temperature: 0.733333 Total energy: -299.910530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.910530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.817696 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.744 local terms energy: -90.024406 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.907 (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: 10 ===================================== Write number: 140 Temperature: 0.777778 Total energy: -298.482225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.272755 (E_RNA) where: Base-Base interactions energy: -221.573 where: short stacking energy: -96.999 Base-Backbone interact. energy: -0.539 local terms energy: -84.737005 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 0.822222 Total energy: -301.779511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.779511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.251450 (E_RNA) where: Base-Base interactions energy: -207.891 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.836 local terms energy: -98.525077 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 5.472 (S_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: 140 Temperature: 0.866667 Total energy: -277.727902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.727902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045753 (E_RNA) where: Base-Base interactions energy: -193.097 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.337 local terms energy: -88.611763 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 4.318 (S_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: 140 Temperature: 0.911111 Total energy: -266.555401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.555401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.817777 (E_RNA) where: Base-Base interactions energy: -189.255 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.768 local terms energy: -87.910954 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 11.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 0.955556 Total energy: -289.504435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.504435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.585043 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -86.121 Base-Backbone interact. energy: 0.282 local terms energy: -85.738369 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -252.509632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.509632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.784665 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.438 local terms energy: -83.417390 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.600000 Total energy: -345.255349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.255349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.332542 (E_RNA) where: Base-Base interactions energy: -239.575 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.027 local terms energy: -105.729820 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -22.452 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: 9 ===================================== Write number: 141 Temperature: 0.644444 Total energy: -345.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.847574 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.543 local terms energy: -97.789922 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 0.688889 Total energy: -345.100134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.100134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.187235 (E_RNA) where: Base-Base interactions energy: -245.414 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.342 local terms energy: -99.431820 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -17.016 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: 4 ===================================== Write number: 141 Temperature: 0.733333 Total energy: -298.676319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408147 (E_RNA) where: Base-Base interactions energy: -208.030 where: short stacking energy: -83.335 Base-Backbone interact. energy: 0.248 local terms energy: -92.317900 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 0.777778 Total energy: -296.617617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.069610 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -93.243 Base-Backbone interact. energy: -1.763 local terms energy: -88.608627 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 0.822222 Total energy: -276.909269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.909269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.652843 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -78.701 Base-Backbone interact. energy: -0.071 local terms energy: -94.076038 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -20.413 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 0.866667 Total energy: -290.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.081111 (E_RNA) where: Base-Base interactions energy: -199.530 where: short stacking energy: -81.309 Base-Backbone interact. energy: -0.734 local terms energy: -94.818130 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 4.342 (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: 141 Temperature: 0.911111 Total energy: -299.755462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.755462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781493 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -86.664 Base-Backbone interact. energy: 1.216 local terms energy: -94.107640 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 0.955556 Total energy: -267.127211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.127211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.861782 (E_RNA) where: Base-Base interactions energy: -185.358 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.930 local terms energy: -89.573861 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -14.069 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -249.548981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.548981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.338215 (E_RNA) where: Base-Base interactions energy: -168.160 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.116 local terms energy: -95.199594 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.600000 Total energy: -354.576186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.576186 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.367 local terms energy: -97.032455 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.644444 Total energy: -348.691911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884418 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.041 local terms energy: -108.149733 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -22.794 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: 2 ===================================== Write number: 142 Temperature: 0.688889 Total energy: -339.693390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.693390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.894476 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.406 local terms energy: -99.163171 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.880 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: 4 ===================================== Write number: 142 Temperature: 0.733333 Total energy: -308.195278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.195278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.846432 (E_RNA) where: Base-Base interactions energy: -212.556 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.094 local terms energy: -97.217182 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 0.777778 Total energy: -291.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.792046 (E_RNA) where: Base-Base interactions energy: -210.617 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.832 local terms energy: -87.728212 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 0.822222 Total energy: -275.541801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.541801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.755065 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.647 local terms energy: -92.200245 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.262 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 0.866667 Total energy: -301.813210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.813210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.401824 (E_RNA) where: Base-Base interactions energy: -213.012 where: short stacking energy: -83.218 Base-Backbone interact. energy: 0.025 local terms energy: -92.568616 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 0.911111 Total energy: -279.066538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.066538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.107666 (E_RNA) where: Base-Base interactions energy: -200.464 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.120 local terms energy: -83.523705 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 5.041 (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: 5 ===================================== Write number: 142 Temperature: 0.955556 Total energy: -251.016427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.016427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.894812 (E_RNA) where: Base-Base interactions energy: -170.244 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.153 local terms energy: -84.331350 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -269.989916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.191636 (E_RNA) where: Base-Base interactions energy: -192.296 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.283 local terms energy: -85.564618 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.600000 Total energy: -354.743112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.743112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.875335 (E_RNA) where: Base-Base interactions energy: -256.122 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.414 local terms energy: -99.628696 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.644444 Total energy: -346.348949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.348949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.685347 (E_RNA) where: Base-Base interactions energy: -247.367 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.785 local terms energy: -98.533567 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -17.188 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: 8 ===================================== Write number: 143 Temperature: 0.688889 Total energy: -338.271380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.271380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.402925 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.301 local terms energy: -98.251493 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -19.402 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: 4 ===================================== Write number: 143 Temperature: 0.733333 Total energy: -300.382012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.011466 (E_RNA) where: Base-Base interactions energy: -215.022 where: short stacking energy: -89.191 Base-Backbone interact. energy: 0.694 local terms energy: -88.291941 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 0.777778 Total energy: -287.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.274315 (E_RNA) where: Base-Base interactions energy: -207.728 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.125 local terms energy: -87.456057 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 0.822222 Total energy: -309.946494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.946494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609453 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.690 local terms energy: -94.286169 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 3.663 (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: 7 ===================================== Write number: 143 Temperature: 0.866667 Total energy: -283.961059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.961059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.246255 (E_RNA) where: Base-Base interactions energy: -194.533 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.723 local terms energy: -92.990848 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 4.285 (S_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: 0.911111 Total energy: -282.456959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.456959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.973745 (E_RNA) where: Base-Base interactions energy: -200.251 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.317 local terms energy: -86.405883 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 4.517 (S_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: 143 Temperature: 0.955556 Total energy: -256.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.083919 (E_RNA) where: Base-Base interactions energy: -174.536 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.274 local terms energy: -86.995514 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -264.221070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.221070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.909205 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.673 local terms energy: -88.011527 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 8.688 (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: 2 ===================================== Write number: 144 Temperature: 0.600000 Total energy: -349.122481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.122481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224096 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.352 local terms energy: -97.519487 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -17.152 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: 9 ===================================== Write number: 144 Temperature: 0.644444 Total energy: -347.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.016099 (E_RNA) where: Base-Base interactions energy: -246.453 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.437 local terms energy: -102.311061 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 0.688889 Total energy: -335.337556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.337556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.354556 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.014 local terms energy: -98.360142 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -23.229 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: 4 ===================================== Write number: 144 Temperature: 0.733333 Total energy: -295.805614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.805614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.423214 (E_RNA) where: Base-Base interactions energy: -208.532 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.917 local terms energy: -88.767643 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 0.777778 Total energy: -310.073098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.073098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.270952 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.449 local terms energy: -99.513507 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 3.198 (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: 10 ===================================== Write number: 144 Temperature: 0.822222 Total energy: -299.167601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.167601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.335791 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.602 local terms energy: -85.872319 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 0.866667 Total energy: -289.480065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.480065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.581861 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.099 local terms energy: -96.078891 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -19.192 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 0.911111 Total energy: -284.935713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.935713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.932012 (E_RNA) where: Base-Base interactions energy: -194.535 where: short stacking energy: -81.455 Base-Backbone interact. energy: -1.059 local terms energy: -96.337948 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 6.996 (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: 144 Temperature: 0.955556 Total energy: -249.728549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.728549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.407709 (E_RNA) where: Base-Base interactions energy: -165.551 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.033 local terms energy: -89.570326 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -262.901477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.901477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.631665 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.650 local terms energy: -77.637059 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.600000 Total energy: -344.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.842920 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.420 local terms energy: -94.950853 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -16.941 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: 9 ===================================== Write number: 145 Temperature: 0.644444 Total energy: -350.227085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.227085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.372689 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.237 local terms energy: -98.514745 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.146 (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: 8 ===================================== Write number: 145 Temperature: 0.688889 Total energy: -339.941151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.941151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.352525 (E_RNA) where: Base-Base interactions energy: -239.637 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.035 local terms energy: -100.680459 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -22.574 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 0.733333 Total energy: -316.186446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.186446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.569651 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -86.983 Base-Backbone interact. energy: -0.459 local terms energy: -97.211670 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 0.777778 Total energy: -287.018772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.018772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.558421 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.749 local terms energy: -82.664159 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 0.822222 Total energy: -294.977620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.977620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.791649 (E_RNA) where: Base-Base interactions energy: -208.708 where: short stacking energy: -78.693 Base-Backbone interact. energy: 0.150 local terms energy: -90.233975 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 3.814 (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: 10 ===================================== Write number: 145 Temperature: 0.866667 Total energy: -289.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.902482 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.519 local terms energy: -79.748938 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 0.911111 Total energy: -281.790625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.790625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.681253 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -78.619 Base-Backbone interact. energy: -1.140 local terms energy: -96.858396 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 7.891 (S_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: 145 Temperature: 0.955556 Total energy: -249.331701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.331701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.864907 (E_RNA) where: Base-Base interactions energy: -170.263 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.502 local terms energy: -87.635861 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -266.150232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.150232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626094 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.600 local terms energy: -76.216995 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.600000 Total energy: -342.626231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.626231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643337 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.515 local terms energy: -87.527908 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -15.203 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: 9 ===================================== Write number: 146 Temperature: 0.644444 Total energy: -347.058800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.058800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.058800 (E_RNA) where: Base-Base interactions energy: -242.640 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.276 local terms energy: -104.499925 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 0.688889 Total energy: -341.326051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.470529 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.007 local terms energy: -98.820551 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -21.673 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: 146 Temperature: 0.733333 Total energy: -315.616359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.616359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238047 (E_RNA) where: Base-Base interactions energy: -220.843 where: short stacking energy: -87.335 Base-Backbone interact. energy: -0.183 local terms energy: -97.211568 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 2.622 (S_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: 146 Temperature: 0.777778 Total energy: -292.153564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.153564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.744471 (E_RNA) where: Base-Base interactions energy: -205.202 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.214 local terms energy: -90.328509 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 3.591 (S_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: 146 Temperature: 0.822222 Total energy: -288.614586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.614586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.349539 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.535 local terms energy: -81.359133 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.735 (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: 1 ===================================== Write number: 146 Temperature: 0.866667 Total energy: -284.357082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.884830 (E_RNA) where: Base-Base interactions energy: -200.115 where: short stacking energy: -78.102 Base-Backbone interact. energy: -1.344 local terms energy: -89.425651 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 6.528 (S_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: 146 Temperature: 0.911111 Total energy: -281.681008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.681008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.912876 (E_RNA) where: Base-Base interactions energy: -213.566 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.782 local terms energy: -73.564564 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -12.611 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: 6 ===================================== Write number: 146 Temperature: 0.955556 Total energy: -269.239855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.239855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.287183 (E_RNA) where: Base-Base interactions energy: -196.056 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.326 local terms energy: -82.269960 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -268.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.859170 (E_RNA) where: Base-Base interactions energy: -193.003 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.540 local terms energy: -83.265726 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.600000 Total energy: -345.493328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.493328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.646258 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.387 local terms energy: -93.233109 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -15.190 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: 8 ===================================== Write number: 147 Temperature: 0.644444 Total energy: -350.404430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.404430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.511424 (E_RNA) where: Base-Base interactions energy: -240.817 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.305 local terms energy: -109.389448 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -21.703 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: 9 ===================================== Write number: 147 Temperature: 0.688889 Total energy: -344.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.263019 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.174 local terms energy: -94.746551 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -23.809 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 0.733333 Total energy: -313.604792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.604792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.273090 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.676 local terms energy: -92.765961 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 0.777778 Total energy: -288.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321862 (E_RNA) where: Base-Base interactions energy: -200.936 where: short stacking energy: -84.269 Base-Backbone interact. energy: -0.213 local terms energy: -91.172441 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -17.157 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 0.822222 Total energy: -281.977377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.977377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340238 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.807 local terms energy: -93.031452 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 8.363 (S_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: 147 Temperature: 0.866667 Total energy: -280.253230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.253230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.310698 (E_RNA) where: Base-Base interactions energy: -206.011 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.197 local terms energy: -76.263062 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 0.911111 Total energy: -265.321698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.321698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.342147 (E_RNA) where: Base-Base interactions energy: -198.179 where: short stacking energy: -79.374 Base-Backbone interact. energy: 0.216 local terms energy: -78.946300 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 0.955556 Total energy: -276.709504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.709504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.524668 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -80.045 Base-Backbone interact. energy: -1.141 local terms energy: -77.414680 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -270.017610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.017610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.653044 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -81.745 Base-Backbone interact. energy: -0.560 local terms energy: -82.875681 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.600000 Total energy: -350.567691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.567691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637859 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.421 local terms energy: -97.364239 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -16.312 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: 8 ===================================== Write number: 148 Temperature: 0.644444 Total energy: -348.994948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.038515 (E_RNA) where: Base-Base interactions energy: -239.791 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.127 local terms energy: -109.120891 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -21.055 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: 9 ===================================== Write number: 148 Temperature: 0.688889 Total energy: -347.578381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.660392 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.234 local terms energy: -97.303521 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 0.733333 Total energy: -319.093216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.093216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.874605 (E_RNA) where: Base-Base interactions energy: -225.644 where: short stacking energy: -97.074 Base-Backbone interact. energy: -0.151 local terms energy: -95.386405 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 0.777778 Total energy: -292.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.188730 (E_RNA) where: Base-Base interactions energy: -201.421 where: short stacking energy: -80.837 Base-Backbone interact. energy: -1.235 local terms energy: -96.897848 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 0.822222 Total energy: -287.724939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.724939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.718483 (E_RNA) where: Base-Base interactions energy: -199.046 where: short stacking energy: -80.188 Base-Backbone interact. energy: 0.847 local terms energy: -93.519254 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -20.560 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 0.866667 Total energy: -266.981023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.981023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033179 (E_RNA) where: Base-Base interactions energy: -197.434 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.772 local terms energy: -80.426970 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 0.911111 Total energy: -288.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.005983 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.262 local terms energy: -82.082416 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 0.955556 Total energy: -257.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.231489 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -74.388 Base-Backbone interact. energy: 0.158 local terms energy: -82.817067 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -262.688976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.688976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.374228 (E_RNA) where: Base-Base interactions energy: -197.277 where: short stacking energy: -75.192 Base-Backbone interact. energy: 0.892 local terms energy: -73.820035 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.600000 Total energy: -352.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.132312 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.591 local terms energy: -96.943823 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -17.643 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: 8 ===================================== Write number: 149 Temperature: 0.644444 Total energy: -345.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.156265 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.341 local terms energy: -103.837610 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 0.688889 Total energy: -340.014508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.014508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.287910 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.433 local terms energy: -95.681280 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 0.733333 Total energy: -315.912654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.912654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.647795 (E_RNA) where: Base-Base interactions energy: -220.756 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.416 local terms energy: -97.475968 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 2.735 (S_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: 149 Temperature: 0.777778 Total energy: -287.140432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.140432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.762352 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -88.419 Base-Backbone interact. energy: -1.513 local terms energy: -90.360914 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 0.822222 Total energy: -287.198876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.198876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.584625 (E_RNA) where: Base-Base interactions energy: -197.060 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.445 local terms energy: -93.079435 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 3.386 (S_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: 149 Temperature: 0.866667 Total energy: -271.899890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.899890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163101 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -89.359 Base-Backbone interact. energy: -1.015 local terms energy: -84.247137 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 0.911111 Total energy: -271.222190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.222190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.991024 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -78.515 Base-Backbone interact. energy: 0.214 local terms energy: -91.905634 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 0.955556 Total energy: -278.802709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.802709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.961203 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -71.160 Base-Backbone interact. energy: -1.220 local terms energy: -85.417971 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 1.158 (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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -270.381702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.381702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.170022 (E_RNA) where: Base-Base interactions energy: -199.430 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.537 local terms energy: -77.926520 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.600000 Total energy: -351.538904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.538904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.658177 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.591 local terms energy: -96.494790 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -17.576 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: 8 ===================================== Write number: 150 Temperature: 0.644444 Total energy: -346.108456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.108456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.252867 (E_RNA) where: Base-Base interactions energy: -242.179 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.035 local terms energy: -104.038913 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -20.293 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: 3 ===================================== Write number: 150 Temperature: 0.688889 Total energy: -328.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.342843 (E_RNA) where: Base-Base interactions energy: -229.925 where: short stacking energy: -91.729 Base-Backbone interact. energy: -1.049 local terms energy: -101.369505 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 3.939 (S_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: 150 Temperature: 0.733333 Total energy: -334.331942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.331942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.366963 (E_RNA) where: Base-Base interactions energy: -236.818 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.332 local terms energy: -97.216882 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -20.318 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: 7 ===================================== Write number: 150 Temperature: 0.777778 Total energy: -300.217121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.217121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412067 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.294 local terms energy: -97.874489 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 4.195 (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: 1 ===================================== Write number: 150 Temperature: 0.822222 Total energy: -285.886746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.886746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.821772 (E_RNA) where: Base-Base interactions energy: -198.468 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.810 local terms energy: -92.543893 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -20.452 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 0.866667 Total energy: -265.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.540172 (E_RNA) where: Base-Base interactions energy: -184.814 where: short stacking energy: -84.280 Base-Backbone interact. energy: 0.429 local terms energy: -94.392682 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 0.911111 Total energy: -270.431780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.431780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.143069 (E_RNA) where: Base-Base interactions energy: -183.874 where: short stacking energy: -72.233 Base-Backbone interact. energy: 0.324 local terms energy: -91.673027 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 0.955556 Total energy: -267.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.398771 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.491 local terms energy: -71.266740 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -263.783128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.783128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.268206 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.606 local terms energy: -70.098458 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.600000 Total energy: -352.161352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.161352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.367024 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.399 local terms energy: -95.854926 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.644444 Total energy: -347.381117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.919544 (E_RNA) where: Base-Base interactions energy: -245.917 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.219 local terms energy: -101.784020 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -22.536 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 0.688889 Total energy: -326.709471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.709471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.501953 (E_RNA) where: Base-Base interactions energy: -223.760 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.491 local terms energy: -105.409546 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 0.733333 Total energy: -339.940769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.940769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.745498 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.868 local terms energy: -95.178365 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 0.777778 Total energy: -290.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.422917 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.266 local terms energy: -89.008735 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 3.264 (S_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: 151 Temperature: 0.822222 Total energy: -273.857567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.857567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.409180 (E_RNA) where: Base-Base interactions energy: -199.535 where: short stacking energy: -85.957 Base-Backbone interact. energy: -0.141 local terms energy: -83.697249 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 0.866667 Total energy: -286.630465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.630465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.999664 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -90.826 Base-Backbone interact. energy: -0.884 local terms energy: -80.033971 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 0.911111 Total energy: -267.441570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.441570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.309593 (E_RNA) where: Base-Base interactions energy: -174.908 where: short stacking energy: -79.780 Base-Backbone interact. energy: -1.185 local terms energy: -98.722860 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 0.955556 Total energy: -262.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.290940 (E_RNA) where: Base-Base interactions energy: -194.403 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.072 local terms energy: -74.339432 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -264.534889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.534889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.223838 (E_RNA) where: Base-Base interactions energy: -194.629 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.386 local terms energy: -70.806472 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.600000 Total energy: -352.244458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.244458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.260995 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.086 local terms energy: -94.934841 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.644444 Total energy: -348.155356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.155356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620769 (E_RNA) where: Base-Base interactions energy: -245.299 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.172 local terms energy: -103.150031 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -21.134 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 0.688889 Total energy: -348.927114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945325 (E_RNA) where: Base-Base interactions energy: -252.860 where: short stacking energy: -109.080 Base-Backbone interact. energy: 0.814 local terms energy: -97.179755 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 0.733333 Total energy: -312.960555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.960555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.784598 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.269 local terms energy: -98.609864 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 2.824 (S_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: 152 Temperature: 0.777778 Total energy: -282.261682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.261682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.679780 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.786 local terms energy: -88.489783 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 4.418 (S_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: 152 Temperature: 0.822222 Total energy: -272.567563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.567563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.779481 (E_RNA) where: Base-Base interactions energy: -195.324 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.209 local terms energy: -87.848070 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 0.866667 Total energy: -290.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.340690 (E_RNA) where: Base-Base interactions energy: -204.638 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.144 local terms energy: -90.559353 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 4.886 (S_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: 152 Temperature: 0.911111 Total energy: -285.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.916743 (E_RNA) where: Base-Base interactions energy: -195.144 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.412 local terms energy: -95.939353 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 0.955556 Total energy: -281.258240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.258240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.181209 (E_RNA) where: Base-Base interactions energy: -195.175 where: short stacking energy: -75.293 Base-Backbone interact. energy: -0.820 local terms energy: -86.186171 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.923 (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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -253.687640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.687640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.719103 (E_RNA) where: Base-Base interactions energy: -191.276 where: short stacking energy: -73.917 Base-Backbone interact. energy: 2.281 local terms energy: -71.724429 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -10.306 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.600000 Total energy: -349.327965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.327965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.409970 (E_RNA) where: Base-Base interactions energy: -248.605 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.373 local terms energy: -100.431253 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -17.381 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: 153 Temperature: 0.644444 Total energy: -342.823610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.823610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.517986 (E_RNA) where: Base-Base interactions energy: -243.227 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.175 local terms energy: -100.115919 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -20.805 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: 3, replica: 9 ===================================== Write number: 153 Temperature: 0.688889 Total energy: -341.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952555 (E_RNA) where: Base-Base interactions energy: -242.927 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.438 local terms energy: -99.952485 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 0.733333 Total energy: -312.163262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.163262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.668223 (E_RNA) where: Base-Base interactions energy: -212.364 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.409 local terms energy: -101.475584 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 0.777778 Total energy: -286.513365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.723820 (E_RNA) where: Base-Base interactions energy: -199.430 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.823 local terms energy: -90.470399 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 4.210 (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: 153 Temperature: 0.822222 Total energy: -278.425311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463674 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.410 local terms energy: -91.452030 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 6.038 (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: 6 ===================================== Write number: 153 Temperature: 0.866667 Total energy: -272.499241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.499241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983850 (E_RNA) where: Base-Base interactions energy: -195.814 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.207 local terms energy: -87.825636 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 0.911111 Total energy: -284.946903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.946903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.900067 (E_RNA) where: Base-Base interactions energy: -200.731 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.683 local terms energy: -84.486076 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -16.333 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 0.955556 Total energy: -272.531622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.531622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.880228 (E_RNA) where: Base-Base interactions energy: -188.412 where: short stacking energy: -75.324 Base-Backbone interact. energy: -0.706 local terms energy: -90.018198 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -246.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.044913 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -69.650 Base-Backbone interact. energy: 2.353 local terms energy: -72.699634 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 6.808 (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: 8 ===================================== Write number: 154 Temperature: 0.600000 Total energy: -345.360824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828277 (E_RNA) where: Base-Base interactions energy: -242.025 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.585 local terms energy: -103.505757 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.644444 Total energy: -345.491745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.491745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.591060 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.381 local terms energy: -97.085854 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -18.136 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: 9 ===================================== Write number: 154 Temperature: 0.688889 Total energy: -343.808939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.808939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.910340 (E_RNA) where: Base-Base interactions energy: -243.696 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.341 local terms energy: -100.368756 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 0.733333 Total energy: -312.997542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.997542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.405626 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.142 local terms energy: -97.154140 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 0.777778 Total energy: -279.348255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.348255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.587704 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -86.237 Base-Backbone interact. energy: -0.028 local terms energy: -91.023342 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 0.822222 Total energy: -282.177992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.237335 (E_RNA) where: Base-Base interactions energy: -191.928 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.345 local terms energy: -93.964083 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 4.059 (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: 154 Temperature: 0.866667 Total energy: -296.589108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.589108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.957156 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.682 local terms energy: -91.408311 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -18.005 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: 6 ===================================== Write number: 154 Temperature: 0.911111 Total energy: -269.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.323007 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.753 local terms energy: -84.477867 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 0.955556 Total energy: -269.307083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.208842 (E_RNA) where: Base-Base interactions energy: -184.912 where: short stacking energy: -73.887 Base-Backbone interact. energy: -0.265 local terms energy: -90.032379 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -22.926 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -251.366495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.366495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.382450 (E_RNA) where: Base-Base interactions energy: -183.704 where: short stacking energy: -66.964 Base-Backbone interact. energy: 0.850 local terms energy: -74.742972 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.600000 Total energy: -351.451108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.451108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.465623 (E_RNA) where: Base-Base interactions energy: -246.426 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.019 local terms energy: -105.020293 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -21.363 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: 9 ===================================== Write number: 155 Temperature: 0.644444 Total energy: -345.392119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.392119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.419863 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -103.919 Base-Backbone interact. energy: -0.284 local terms energy: -100.995230 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -21.387 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: 2 ===================================== Write number: 155 Temperature: 0.688889 Total energy: -346.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.800726 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.412 local terms energy: -97.965011 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -19.181 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: 3 ===================================== Write number: 155 Temperature: 0.733333 Total energy: -313.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099455 (E_RNA) where: Base-Base interactions energy: -220.523 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.188 local terms energy: -94.487995 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 0.777778 Total energy: -288.456194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.506598 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.003 local terms energy: -97.014259 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 7.050 (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: 4 ===================================== Write number: 155 Temperature: 0.822222 Total energy: -305.663455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.663455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378850 (E_RNA) where: Base-Base interactions energy: -214.065 where: short stacking energy: -80.425 Base-Backbone interact. energy: -1.699 local terms energy: -90.614711 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.715 (S_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: 155 Temperature: 0.866667 Total energy: -271.360126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.360126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.418409 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -59.909 Base-Backbone interact. energy: -0.397 local terms energy: -94.308890 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 4.058 (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: 155 Temperature: 0.911111 Total energy: -272.015274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.015274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008399 (E_RNA) where: Base-Base interactions energy: -184.399 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.270 local terms energy: -96.289926 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 7.993 (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: 6 ===================================== Write number: 155 Temperature: 0.955556 Total energy: -275.152655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.152655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.235949 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -93.105 Base-Backbone interact. energy: 0.878 local terms energy: -84.142252 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -261.710023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.710023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038485 (E_RNA) where: Base-Base interactions energy: -195.327 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.498 local terms energy: -73.061177 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.600000 Total energy: -353.474051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.474051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.517654 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.219 local terms energy: -102.206102 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -20.225 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: 156 Temperature: 0.644444 Total energy: -344.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.529189 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.442 local terms energy: -102.671289 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -21.455 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: 2 ===================================== Write number: 156 Temperature: 0.688889 Total energy: -338.255471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.466481 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -91.989 Base-Backbone interact. energy: -0.172 local terms energy: -90.410234 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -17.118 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: 156 Temperature: 0.733333 Total energy: -307.343039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.343039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.034309 (E_RNA) where: Base-Base interactions energy: -212.822 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.664 local terms energy: -95.672718 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 0.777778 Total energy: -298.470782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.470782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.276106 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -78.169 Base-Backbone interact. energy: 0.054 local terms energy: -89.646253 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -16.150 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 0.822222 Total energy: -297.323549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.323549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.461241 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.209 local terms energy: -100.604519 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 4.138 (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: 1 ===================================== Write number: 156 Temperature: 0.866667 Total energy: -273.628526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.299538 (E_RNA) where: Base-Base interactions energy: -187.725 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.683 local terms energy: -92.507131 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 0.911111 Total energy: -280.947209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.947209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046540 (E_RNA) where: Base-Base interactions energy: -192.161 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.314 local terms energy: -92.571665 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 4.099 (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: 6 ===================================== Write number: 156 Temperature: 0.955556 Total energy: -275.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.924389 (E_RNA) where: Base-Base interactions energy: -197.167 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.867 local terms energy: -89.246435 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -265.091009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.091009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476337 (E_RNA) where: Base-Base interactions energy: -197.778 where: short stacking energy: -83.931 Base-Backbone interact. energy: -0.318 local terms energy: -74.379791 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 7.385 (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: 157 Temperature: 0.600000 Total energy: -344.559423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.559423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.003135 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.054 local terms energy: -102.444430 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.644444 Total energy: -341.645262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.645262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.710719 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -102.754 Base-Backbone interact. energy: -0.318 local terms energy: -94.557890 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -19.415 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: 2 ===================================== Write number: 157 Temperature: 0.688889 Total energy: -341.640028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.942972 (E_RNA) where: Base-Base interactions energy: -248.908 where: short stacking energy: -98.503 Base-Backbone interact. energy: -0.538 local terms energy: -92.496755 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -16.772 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: 3 ===================================== Write number: 157 Temperature: 0.733333 Total energy: -317.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.359714 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.197 local terms energy: -100.247974 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 0.777778 Total energy: -302.838288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.838288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.778276 (E_RNA) where: Base-Base interactions energy: -214.614 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.725 local terms energy: -88.767722 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 0.822222 Total energy: -278.433041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.433041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.950596 (E_RNA) where: Base-Base interactions energy: -189.010 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.046 local terms energy: -97.894408 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 8.518 (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: 1 ===================================== Write number: 157 Temperature: 0.866667 Total energy: -286.077152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.077152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.165697 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.915 local terms energy: -96.619378 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 0.911111 Total energy: -273.802163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.786206 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -76.945 Base-Backbone interact. energy: -1.995 local terms energy: -88.917020 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 0.955556 Total energy: -281.966963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.966963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.431809 (E_RNA) where: Base-Base interactions energy: -203.212 where: short stacking energy: -74.643 Base-Backbone interact. energy: -1.333 local terms energy: -82.886793 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 5.465 (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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -255.690499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.690499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.989619 (E_RNA) where: Base-Base interactions energy: -186.604 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.304 local terms energy: -76.256928 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.600000 Total energy: -349.585801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.585801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.619993 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.245 local terms energy: -103.374421 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -20.879 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: 8 ===================================== Write number: 158 Temperature: 0.644444 Total energy: -351.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.712928 (E_RNA) where: Base-Base interactions energy: -244.330 where: short stacking energy: -98.929 Base-Backbone interact. energy: 0.035 local terms energy: -107.418427 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -24.159 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: 2 ===================================== Write number: 158 Temperature: 0.688889 Total energy: -336.700455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.828780 (E_RNA) where: Base-Base interactions energy: -247.715 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.573 local terms energy: -88.540192 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -15.010 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: 3 ===================================== Write number: 158 Temperature: 0.733333 Total energy: -306.595799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.595799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433211 (E_RNA) where: Base-Base interactions energy: -212.092 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.206 local terms energy: -97.046117 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 0.777778 Total energy: -296.334758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.334758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.215367 (E_RNA) where: Base-Base interactions energy: -211.619 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.232 local terms energy: -85.462947 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 0.822222 Total energy: -282.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.252691 (E_RNA) where: Base-Base interactions energy: -199.462 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.068 local terms energy: -87.722811 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 4.553 (S_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: 158 Temperature: 0.866667 Total energy: -290.188660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.188660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.061667 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -81.941 Base-Backbone interact. energy: 0.287 local terms energy: -99.491688 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 0.911111 Total energy: -264.558517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.331126 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -87.560 Base-Backbone interact. energy: 3.380 local terms energy: -87.902414 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 0.955556 Total energy: -273.430931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.215583 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.211 local terms energy: -86.883230 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -17.616 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -269.538040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.538040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.145116 (E_RNA) where: Base-Base interactions energy: -201.919 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.405 local terms energy: -74.598992 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.600000 Total energy: -350.530421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.530421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.580513 (E_RNA) where: Base-Base interactions energy: -254.340 where: short stacking energy: -109.031 Base-Backbone interact. energy: -0.192 local terms energy: -96.523425 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.644444 Total energy: -347.312416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.692926 (E_RNA) where: Base-Base interactions energy: -244.773 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.320 local terms energy: -102.599030 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -24.136 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: 2 ===================================== Write number: 159 Temperature: 0.688889 Total energy: -341.333172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.333172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.457916 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.244 local terms energy: -90.157264 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -15.769 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: 4 ===================================== Write number: 159 Temperature: 0.733333 Total energy: -300.423114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.423114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490590 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -81.178 Base-Backbone interact. energy: -0.696 local terms energy: -95.412026 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 0.777778 Total energy: -294.478645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.478645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.096100 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.395 local terms energy: -94.083310 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 0.822222 Total energy: -286.318101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.318101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.757382 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.009 local terms energy: -92.424768 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 4.439 (S_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: 0.866667 Total energy: -286.140855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.140855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.095335 (E_RNA) where: Base-Base interactions energy: -200.800 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.565 local terms energy: -93.921442 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 0.911111 Total energy: -278.152237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.152237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.686968 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.480 local terms energy: -88.434078 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -13.370 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 0.955556 Total energy: -265.138425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.138425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.581130 (E_RNA) where: Base-Base interactions energy: -189.937 where: short stacking energy: -86.043 Base-Backbone interact. energy: -1.699 local terms energy: -84.104031 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -259.638605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.638605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.828156 (E_RNA) where: Base-Base interactions energy: -192.791 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.209 local terms energy: -73.039929 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 6.190 (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: 9 ===================================== Write number: 160 Temperature: 0.600000 Total energy: -344.367667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.427582 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.814 local terms energy: -97.204897 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.060 (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: 160 Temperature: 0.644444 Total energy: -347.156716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.185681 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.015 local terms energy: -109.723490 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 0.688889 Total energy: -345.278730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.278730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.402340 (E_RNA) where: Base-Base interactions energy: -250.521 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.500 local terms energy: -94.381504 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -17.544 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: 4 ===================================== Write number: 160 Temperature: 0.733333 Total energy: -306.183224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.183224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.448815 (E_RNA) where: Base-Base interactions energy: -211.108 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.901 local terms energy: -95.960940 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 0.777778 Total energy: -304.627221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.627221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.657054 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.056 local terms energy: -97.586165 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 5.030 (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: 160 Temperature: 0.822222 Total energy: -294.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.254626 (E_RNA) where: Base-Base interactions energy: -204.001 where: short stacking energy: -83.148 Base-Backbone interact. energy: -0.174 local terms energy: -93.098642 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 0.866667 Total energy: -283.596581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.596581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623076 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -79.788 Base-Backbone interact. energy: -0.525 local terms energy: -84.243033 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 5.026 (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: 1 ===================================== Write number: 160 Temperature: 0.911111 Total energy: -280.440840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.440840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566596 (E_RNA) where: Base-Base interactions energy: -193.958 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.621 local terms energy: -92.029751 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 0.955556 Total energy: -271.737387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.737387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128742 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.765 local terms energy: -83.202521 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -265.012326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.012326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.392050 (E_RNA) where: Base-Base interactions energy: -196.920 where: short stacking energy: -70.224 Base-Backbone interact. energy: 1.534 local terms energy: -78.879036 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.600000 Total energy: -349.759518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.759518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.759518 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.295 local terms energy: -99.173104 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.644444 Total energy: -339.147509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.147509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398821 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.477 local terms energy: -92.367913 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -15.755 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: 161 Temperature: 0.688889 Total energy: -347.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.677621 (E_RNA) where: Base-Base interactions energy: -242.589 where: short stacking energy: -101.619 Base-Backbone interact. energy: -0.066 local terms energy: -105.023116 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -25.643 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: 4 ===================================== Write number: 161 Temperature: 0.733333 Total energy: -307.374673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.374673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.339342 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.072 local terms energy: -98.560358 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -15.602 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 0.777778 Total energy: -296.853546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.853546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.007887 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.186 local terms energy: -96.839255 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 0.822222 Total energy: -296.367054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.367054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.325797 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.474 local terms energy: -94.311208 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 0.866667 Total energy: -278.027835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.234624 (E_RNA) where: Base-Base interactions energy: -184.918 where: short stacking energy: -78.531 Base-Backbone interact. energy: -1.477 local terms energy: -96.840404 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 5.207 (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: 6 ===================================== Write number: 161 Temperature: 0.911111 Total energy: -274.294435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.294435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977025 (E_RNA) where: Base-Base interactions energy: -197.319 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.333 local terms energy: -88.660923 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 0.955556 Total energy: -271.333956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.333956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.799144 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.557 local terms energy: -85.931124 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 7.465 (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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -255.128515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.582171 (E_RNA) where: Base-Base interactions energy: -182.151 where: short stacking energy: -74.728 Base-Backbone interact. energy: -0.610 local terms energy: -78.928272 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.600000 Total energy: -353.989294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030200 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.687 local terms energy: -102.496881 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.644444 Total energy: -340.104621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.104621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.350946 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.224 local terms energy: -91.248209 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -19.224 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: 8 ===================================== Write number: 162 Temperature: 0.688889 Total energy: -349.358525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358525 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.008 local terms energy: -104.483351 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.018 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: 162 Temperature: 0.733333 Total energy: -310.114586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.594397 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -81.686 Base-Backbone interact. energy: -1.113 local terms energy: -91.314098 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 1.480 (S_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: 0.777778 Total energy: -293.039097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.039097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.744956 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.179 local terms energy: -90.392440 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 0.822222 Total energy: -300.318239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.318239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.802060 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.680 local terms energy: -96.426299 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 2.484 (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: 6 ===================================== Write number: 162 Temperature: 0.866667 Total energy: -278.791411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.791411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.866188 (E_RNA) where: Base-Base interactions energy: -196.553 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.701 local terms energy: -91.238866 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 0.911111 Total energy: -274.779562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.779562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.325637 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.394 local terms energy: -86.652773 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 5.546 (S_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: 162 Temperature: 0.955556 Total energy: -275.065685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.065685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842468 (E_RNA) where: Base-Base interactions energy: -193.313 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.942 local terms energy: -89.100207 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -253.579202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.464924 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.644 local terms energy: -68.486926 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 5.886 (S_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: 0.600000 Total energy: -354.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.892012 (E_RNA) where: Base-Base interactions energy: -251.320 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.831 local terms energy: -103.096888 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.644444 Total energy: -349.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.946829 (E_RNA) where: Base-Base interactions energy: -245.551 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.009 local terms energy: -104.386839 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.981 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: 163 Temperature: 0.688889 Total energy: -348.752711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.817069 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.474 local terms energy: -94.901162 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -13.064 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: 4 ===================================== Write number: 163 Temperature: 0.733333 Total energy: -308.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.254173 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -80.894 Base-Backbone interact. energy: 0.230 local terms energy: -96.492607 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 1.647 (S_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: 163 Temperature: 0.777778 Total energy: -289.558544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.558544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.497469 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.455 local terms energy: -92.146369 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 4.939 (S_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: 163 Temperature: 0.822222 Total energy: -285.465245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.060030 (E_RNA) where: Base-Base interactions energy: -199.385 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.400 local terms energy: -88.721974 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 0.866667 Total energy: -259.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.011822 (E_RNA) where: Base-Base interactions energy: -188.187 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.242 local terms energy: -83.931479 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 0.911111 Total energy: -272.490958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457822 (E_RNA) where: Base-Base interactions energy: -193.230 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.986 local terms energy: -84.241918 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 5.967 (S_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: 163 Temperature: 0.955556 Total energy: -264.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.188352 (E_RNA) where: Base-Base interactions energy: -183.482 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.655 local terms energy: -85.051196 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 4.857 (S_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: 163 Temperature: 1.000000 Total energy: -254.589776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.622342 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.514 local terms energy: -70.687150 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.600000 Total energy: -350.846552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.846552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918945 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.798 local terms energy: -100.759581 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.644444 Total energy: -341.309155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.309155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.423413 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.998 local terms energy: -105.372951 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.114 (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: 2 ===================================== Write number: 164 Temperature: 0.688889 Total energy: -339.076609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.212979 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.408 local terms energy: -96.856726 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -14.158 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: 4 ===================================== Write number: 164 Temperature: 0.733333 Total energy: -307.020321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.031064 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -79.412 Base-Backbone interact. energy: -0.557 local terms energy: -95.581124 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 1.011 (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: 164 Temperature: 0.777778 Total energy: -295.239943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.182265 (E_RNA) where: Base-Base interactions energy: -206.905 where: short stacking energy: -83.700 Base-Backbone interact. energy: -1.322 local terms energy: -91.034539 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 0.822222 Total energy: -293.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.858079 (E_RNA) where: Base-Base interactions energy: -205.224 where: short stacking energy: -74.391 Base-Backbone interact. energy: 0.740 local terms energy: -94.033129 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 0.866667 Total energy: -283.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.856931 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.816 local terms energy: -90.597553 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 8.692 (S_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: 164 Temperature: 0.911111 Total energy: -262.890058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.890058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.833845 (E_RNA) where: Base-Base interactions energy: -193.684 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.343 local terms energy: -79.306132 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 0.955556 Total energy: -241.755488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.755488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.453607 (E_RNA) where: Base-Base interactions energy: -181.611 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.235 local terms energy: -67.707042 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -268.479887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.479887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.432508 (E_RNA) where: Base-Base interactions energy: -180.954 where: short stacking energy: -67.117 Base-Backbone interact. energy: -1.274 local terms energy: -90.205115 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 3.953 (S_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: 165 Temperature: 0.600000 Total energy: -356.151971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.151971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.187024 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.334 local terms energy: -101.658450 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -21.599 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: 165 Temperature: 0.644444 Total energy: -343.859811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.859811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.904294 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.427 local terms energy: -94.941145 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -13.166 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: 8 ===================================== Write number: 165 Temperature: 0.688889 Total energy: -337.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.476981 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.050 local terms energy: -103.890509 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 0.733333 Total energy: -300.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.001672 (E_RNA) where: Base-Base interactions energy: -210.148 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.484 local terms energy: -94.567855 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 0.777778 Total energy: -311.354232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.354232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.517869 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -76.769 Base-Backbone interact. energy: -0.475 local terms energy: -92.523304 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 0.822222 Total energy: -303.202776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.202776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.461996 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.162 local terms energy: -97.233404 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 0.866667 Total energy: -281.705314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.705314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.326616 (E_RNA) where: Base-Base interactions energy: -200.486 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.226 local terms energy: -91.223684 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 0.911111 Total energy: -256.625732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.625732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.590990 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -64.860 Base-Backbone interact. energy: -1.494 local terms energy: -73.346395 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 0.955556 Total energy: -263.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522240 (E_RNA) where: Base-Base interactions energy: -190.710 where: short stacking energy: -81.730 Base-Backbone interact. energy: 0.624 local terms energy: -82.435485 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 9.354 (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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -251.303317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.303317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.419275 (E_RNA) where: Base-Base interactions energy: -174.312 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.276 local terms energy: -80.831351 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 4.116 (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: 166 Temperature: 0.600000 Total energy: -350.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.394324 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.318 local terms energy: -92.422858 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -15.433 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: 9 ===================================== Write number: 166 Temperature: 0.644444 Total energy: -348.518921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.518921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.635676 (E_RNA) where: Base-Base interactions energy: -252.235 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.723 local terms energy: -96.888937 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 0.688889 Total energy: -338.924565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.062122 (E_RNA) where: Base-Base interactions energy: -236.033 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.207 local terms energy: -104.528956 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 0.733333 Total energy: -295.573376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.573376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.892566 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -87.135 Base-Backbone interact. energy: -0.353 local terms energy: -98.748297 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 4.319 (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: 4 ===================================== Write number: 166 Temperature: 0.777778 Total energy: -312.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.596417 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.369 local terms energy: -92.471448 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -18.109 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 0.822222 Total energy: -304.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.687449 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.864 local terms energy: -96.781318 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 0.866667 Total energy: -273.995221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.995221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.993890 (E_RNA) where: Base-Base interactions energy: -182.262 where: short stacking energy: -72.870 Base-Backbone interact. energy: 0.335 local terms energy: -101.888985 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 0.911111 Total energy: -273.442459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.563714 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -72.736 Base-Backbone interact. energy: -1.150 local terms energy: -73.213445 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 7.121 (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: 7 ===================================== Write number: 166 Temperature: 0.955556 Total energy: -267.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.372262 (E_RNA) where: Base-Base interactions energy: -190.387 where: short stacking energy: -73.214 Base-Backbone interact. energy: -1.131 local terms energy: -79.854150 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 4.079 (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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -259.744469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.744469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.415129 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -88.088 Base-Backbone interact. energy: -1.048 local terms energy: -82.735168 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 11.671 (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: 2 ===================================== Write number: 167 Temperature: 0.600000 Total energy: -348.584930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.584930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.719306 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.459 local terms energy: -94.275056 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -17.018 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.644444 Total energy: -347.134553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.134553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.277571 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.004 local terms energy: -105.168537 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 0.688889 Total energy: -340.675216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.675216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.038369 (E_RNA) where: Base-Base interactions energy: -249.326 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.225 local terms energy: -94.222876 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 0.733333 Total energy: -310.144858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.171329 (E_RNA) where: Base-Base interactions energy: -223.454 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.548 local terms energy: -87.169492 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -16.360 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 0.777778 Total energy: -300.280542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.280542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.153186 (E_RNA) where: Base-Base interactions energy: -200.888 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.607 local terms energy: -103.657945 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 4.873 (S_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: 0.822222 Total energy: -276.709350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.709350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.026963 (E_RNA) where: Base-Base interactions energy: -189.814 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.333 local terms energy: -98.329388 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 0.866667 Total energy: -289.991992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.991992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637439 (E_RNA) where: Base-Base interactions energy: -204.055 where: short stacking energy: -78.429 Base-Backbone interact. energy: -0.546 local terms energy: -90.493161 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 0.911111 Total energy: -265.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.210916 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -74.535 Base-Backbone interact. energy: -0.591 local terms energy: -75.930988 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 4.248 (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: 10 ===================================== Write number: 167 Temperature: 0.955556 Total energy: -264.224354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.022461 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -66.912 Base-Backbone interact. energy: 0.150 local terms energy: -72.636241 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -7.578 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -232.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773595 (E_RNA) where: Base-Base interactions energy: -154.404 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.765 local terms energy: -81.604320 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 4.559 (S_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: 168 Temperature: 0.600000 Total energy: -353.911080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.112575 (E_RNA) where: Base-Base interactions energy: -247.715 where: short stacking energy: -102.334 Base-Backbone interact. energy: 0.027 local terms energy: -106.823419 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.644444 Total energy: -345.652029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.652029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.904656 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.727 local terms energy: -94.452413 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -12.719 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: 9 ===================================== Write number: 168 Temperature: 0.688889 Total energy: -345.546158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.894236 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -107.387 Base-Backbone interact. energy: -0.970 local terms energy: -100.422029 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 0.733333 Total energy: -311.177747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.092686 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -83.541 Base-Backbone interact. energy: 0.033 local terms energy: -85.972644 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.915 (S_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: 168 Temperature: 0.777778 Total energy: -292.748243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.748243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.673752 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.056 local terms energy: -100.882670 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 4.926 (S_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: 168 Temperature: 0.822222 Total energy: -289.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.551132 (E_RNA) where: Base-Base interactions energy: -198.501 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.169 local terms energy: -98.200431 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 0.866667 Total energy: -296.790701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.790701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.989409 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -83.922 Base-Backbone interact. energy: -0.384 local terms energy: -90.023706 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 0.911111 Total energy: -254.472697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.472697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.889553 (E_RNA) where: Base-Base interactions energy: -179.050 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.439 local terms energy: -78.400250 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 3.417 (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: 10 ===================================== Write number: 168 Temperature: 0.955556 Total energy: -256.239286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.239286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.914175 (E_RNA) where: Base-Base interactions energy: -188.424 where: short stacking energy: -76.443 Base-Backbone interact. energy: -0.704 local terms energy: -73.786040 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.103 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -235.590345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.590345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.344292 (E_RNA) where: Base-Base interactions energy: -166.646 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.250 local terms energy: -74.884132 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.600000 Total energy: -346.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.735218 (E_RNA) where: Base-Base interactions energy: -238.880 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.413 local terms energy: -108.015773 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.644444 Total energy: -342.239439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.239439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.352516 (E_RNA) where: Base-Base interactions energy: -254.196 where: short stacking energy: -94.039 Base-Backbone interact. energy: -0.544 local terms energy: -87.612148 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -13.779 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: 9 ===================================== Write number: 169 Temperature: 0.688889 Total energy: -345.739655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.739655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.953002 (E_RNA) where: Base-Base interactions energy: -244.429 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.250 local terms energy: -102.256786 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 0.733333 Total energy: -314.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.631854 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.862 local terms energy: -89.682597 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -15.840 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: 169 Temperature: 0.777778 Total energy: -304.561988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.620799 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -88.803 Base-Backbone interact. energy: -1.192 local terms energy: -101.079538 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 4.059 (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: 3 ===================================== Write number: 169 Temperature: 0.822222 Total energy: -298.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.711132 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.363 local terms energy: -90.564140 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 0.866667 Total energy: -283.363742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.363742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205731 (E_RNA) where: Base-Base interactions energy: -198.944 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.298 local terms energy: -90.963652 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 6.842 (S_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: 169 Temperature: 0.911111 Total energy: -268.622210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.622210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508179 (E_RNA) where: Base-Base interactions energy: -203.032 where: short stacking energy: -69.144 Base-Backbone interact. energy: 0.750 local terms energy: -73.226141 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 6.886 (S_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: 169 Temperature: 0.955556 Total energy: -252.591255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.591255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917231 (E_RNA) where: Base-Base interactions energy: -179.868 where: short stacking energy: -70.876 Base-Backbone interact. energy: -1.018 local terms energy: -77.031446 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 5.326 (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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -234.383085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.383085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.897895 (E_RNA) where: Base-Base interactions energy: -169.105 where: short stacking energy: -63.454 Base-Backbone interact. energy: 0.906 local terms energy: -72.177625 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.600000 Total energy: -347.299419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.299419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.341868 (E_RNA) where: Base-Base interactions energy: -253.839 where: short stacking energy: -94.007 Base-Backbone interact. energy: -0.046 local terms energy: -93.457045 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -14.240 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: 8 ===================================== Write number: 170 Temperature: 0.644444 Total energy: -344.015923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.015923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171221 (E_RNA) where: Base-Base interactions energy: -238.873 where: short stacking energy: -98.717 Base-Backbone interact. energy: -0.001 local terms energy: -105.790496 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 0.688889 Total energy: -317.530665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.530665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.623580 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -84.334 Base-Backbone interact. energy: 0.049 local terms energy: -96.759880 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 1.093 (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: 9 ===================================== Write number: 170 Temperature: 0.733333 Total energy: -349.669996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.669996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896016 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -113.442 Base-Backbone interact. energy: 0.554 local terms energy: -97.141523 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 0.777778 Total energy: -298.086515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.202434 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.545 local terms energy: -93.370318 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 0.822222 Total energy: -292.546907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971053 (E_RNA) where: Base-Base interactions energy: -204.357 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.302 local terms energy: -92.311715 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 4.424 (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: 1 ===================================== Write number: 170 Temperature: 0.866667 Total energy: -284.709149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.709149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.181178 (E_RNA) where: Base-Base interactions energy: -191.498 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.401 local terms energy: -99.530873 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 0.911111 Total energy: -247.545158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.545158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.664221 (E_RNA) where: Base-Base interactions energy: -178.633 where: short stacking energy: -69.092 Base-Backbone interact. energy: -1.701 local terms energy: -73.330636 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -11.735 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 0.955556 Total energy: -262.926508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.226895 (E_RNA) where: Base-Base interactions energy: -184.858 where: short stacking energy: -73.839 Base-Backbone interact. energy: -1.045 local terms energy: -80.814316 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -258.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.814916 (E_RNA) where: Base-Base interactions energy: -185.875 where: short stacking energy: -60.728 Base-Backbone interact. energy: -1.592 local terms energy: -75.348234 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 4.074 (S_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: 171 Temperature: 0.600000 Total energy: -349.464013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.523629 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.601 local terms energy: -97.720665 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -14.255 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: 171 Temperature: 0.644444 Total energy: -338.542479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.542479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.970945 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.653 local terms energy: -108.800829 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 0.688889 Total energy: -316.408500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.408500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.874201 (E_RNA) where: Base-Base interactions energy: -225.531 where: short stacking energy: -90.659 Base-Backbone interact. energy: -1.075 local terms energy: -91.268248 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 1.466 (S_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: 171 Temperature: 0.733333 Total energy: -347.623586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.623586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.692048 (E_RNA) where: Base-Base interactions energy: -246.297 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.855 local terms energy: -100.915559 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 0.777778 Total energy: -298.256219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.256219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.731034 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.510 local terms energy: -90.730934 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 0.822222 Total energy: -296.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.579083 (E_RNA) where: Base-Base interactions energy: -203.911 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.726 local terms energy: -97.024017 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 0.866667 Total energy: -279.762303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.762303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.841096 (E_RNA) where: Base-Base interactions energy: -192.013 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.863 local terms energy: -93.708663 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 0.911111 Total energy: -264.842380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.842380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.499257 (E_RNA) where: Base-Base interactions energy: -183.344 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.741 local terms energy: -84.413727 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 3.657 (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: 10 ===================================== Write number: 171 Temperature: 0.955556 Total energy: -267.669206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.793614 (E_RNA) where: Base-Base interactions energy: -189.640 where: short stacking energy: -76.195 Base-Backbone interact. energy: -1.389 local terms energy: -83.764144 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 7.124 (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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -263.979496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.334844 (E_RNA) where: Base-Base interactions energy: -185.445 where: short stacking energy: -68.804 Base-Backbone interact. energy: 1.091 local terms energy: -82.980929 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 3.355 (S_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: 172 Temperature: 0.600000 Total energy: -351.129194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.129194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.247573 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.622 local terms energy: -93.811080 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -14.622 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: 8 ===================================== Write number: 172 Temperature: 0.644444 Total energy: -346.259106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.259106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.862776 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.001 local terms energy: -108.996784 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.604 (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: 9 ===================================== Write number: 172 Temperature: 0.688889 Total energy: -350.402770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.402770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755766 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.341 local terms energy: -100.879019 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 0.733333 Total energy: -312.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.338521 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.703 local terms energy: -89.206462 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -16.926 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 0.777778 Total energy: -294.620388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.620388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004721 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.142 local terms energy: -101.259274 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 0.822222 Total energy: -292.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.313656 (E_RNA) where: Base-Base interactions energy: -208.621 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.400 local terms energy: -88.991526 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 0.866667 Total energy: -283.387469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.387469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806104 (E_RNA) where: Base-Base interactions energy: -204.484 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.152 local terms energy: -84.228604 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 3.419 (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: 1 ===================================== Write number: 172 Temperature: 0.911111 Total energy: -278.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.760749 (E_RNA) where: Base-Base interactions energy: -191.465 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.548 local terms energy: -94.747398 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -19.666 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 0.955556 Total energy: -268.372929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.163909 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.628 local terms energy: -83.190489 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 4.791 (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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -257.192980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.192980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051452 (E_RNA) where: Base-Base interactions energy: -180.733 where: short stacking energy: -72.312 Base-Backbone interact. energy: -1.230 local terms energy: -82.088983 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 6.858 (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: 2 ===================================== Write number: 173 Temperature: 0.600000 Total energy: -350.660148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.660148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.869471 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -95.721 Base-Backbone interact. energy: -0.624 local terms energy: -100.235239 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -14.861 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: 9 ===================================== Write number: 173 Temperature: 0.644444 Total energy: -351.535247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.652068 (E_RNA) where: Base-Base interactions energy: -253.419 where: short stacking energy: -109.039 Base-Backbone interact. energy: 0.295 local terms energy: -99.351973 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 0.688889 Total energy: -340.949488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.949488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.032934 (E_RNA) where: Base-Base interactions energy: -238.799 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.016 local terms energy: -103.620167 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 0.733333 Total energy: -311.835983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.446947 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.923 local terms energy: -87.131697 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -17.201 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 0.777778 Total energy: -282.270769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.486995 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.587 local terms energy: -88.152133 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 0.822222 Total energy: -290.692120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.730597 (E_RNA) where: Base-Base interactions energy: -204.926 where: short stacking energy: -90.556 Base-Backbone interact. energy: -0.219 local terms energy: -89.584985 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 4.038 (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: 173 Temperature: 0.866667 Total energy: -297.048644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.048644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.882677 (E_RNA) where: Base-Base interactions energy: -208.658 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.082 local terms energy: -92.729210 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 0.911111 Total energy: -272.168313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.168313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.950648 (E_RNA) where: Base-Base interactions energy: -191.794 where: short stacking energy: -75.367 Base-Backbone interact. energy: 0.556 local terms energy: -85.713107 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 4.782 (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: 1 ===================================== Write number: 173 Temperature: 0.955556 Total energy: -272.644573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.644573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.134254 (E_RNA) where: Base-Base interactions energy: -194.409 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.774 local terms energy: -85.471754 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -264.308963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.308963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.711581 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -79.845 Base-Backbone interact. energy: -0.138 local terms energy: -67.848568 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 5.403 (S_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: 174 Temperature: 0.600000 Total energy: -357.549957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878105 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.305 local terms energy: -100.535771 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.644444 Total energy: -340.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.201272 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.629 local terms energy: -91.199912 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -13.026 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 0.688889 Total energy: -334.404121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.404121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.605544 (E_RNA) where: Base-Base interactions energy: -234.864 where: short stacking energy: -101.260 Base-Backbone interact. energy: -1.073 local terms energy: -99.668088 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 1.201 (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: 4 ===================================== Write number: 174 Temperature: 0.733333 Total energy: -325.917334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.917334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.700148 (E_RNA) where: Base-Base interactions energy: -230.758 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.774 local terms energy: -95.973933 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 0.777778 Total energy: -285.416136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.416136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.198179 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -88.284 Base-Backbone interact. energy: 0.450 local terms energy: -89.493982 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 3.782 (S_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: 174 Temperature: 0.822222 Total energy: -278.238424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.238424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.397267 (E_RNA) where: Base-Base interactions energy: -191.613 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.788 local terms energy: -90.940852 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 0.866667 Total energy: -272.948504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.948504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.356039 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.824 local terms energy: -91.633075 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 4.408 (S_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: 174 Temperature: 0.911111 Total energy: -290.233012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.711217 (E_RNA) where: Base-Base interactions energy: -202.083 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.169 local terms energy: -96.568270 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 0.955556 Total energy: -275.423730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.818194 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.346 local terms energy: -92.598905 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 5.394 (S_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: 174 Temperature: 1.000000 Total energy: -253.412961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.412961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.433098 (E_RNA) where: Base-Base interactions energy: -189.453 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.133 local terms energy: -69.846699 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -11.919 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.600000 Total energy: -354.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.340214 (E_RNA) where: Base-Base interactions energy: -254.150 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.653 local terms energy: -100.437619 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.644444 Total energy: -346.289092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.289092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.330924 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.785 local terms energy: -94.648219 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -13.196 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: 8 ===================================== Write number: 175 Temperature: 0.688889 Total energy: -337.811863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.811863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.629177 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.288 local terms energy: -99.203461 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -23.651 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 0.733333 Total energy: -328.181114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.181114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884712 (E_RNA) where: Base-Base interactions energy: -231.089 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.813 local terms energy: -97.418925 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 0.777778 Total energy: -282.242966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.242966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.742013 (E_RNA) where: Base-Base interactions energy: -195.059 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.373 local terms energy: -90.509770 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 0.822222 Total energy: -274.675404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.368720 (E_RNA) where: Base-Base interactions energy: -192.090 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.232 local terms energy: -87.046601 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 4.693 (S_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: 0.866667 Total energy: -280.571098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.571098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.973532 (E_RNA) where: Base-Base interactions energy: -187.119 where: short stacking energy: -78.741 Base-Backbone interact. energy: -1.472 local terms energy: -97.174885 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 0.911111 Total energy: -274.191237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.778489 (E_RNA) where: Base-Base interactions energy: -190.659 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.917 local terms energy: -89.202704 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 6.587 (S_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: 175 Temperature: 0.955556 Total energy: -290.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.002401 (E_RNA) where: Base-Base interactions energy: -204.585 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.319 local terms energy: -89.370985 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -263.568326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.568326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.044085 (E_RNA) where: Base-Base interactions energy: -199.206 where: short stacking energy: -78.657 Base-Backbone interact. energy: -1.782 local terms energy: -68.177186 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.600000 Total energy: -351.503945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.503945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574585 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -97.780 Base-Backbone interact. energy: 0.956 local terms energy: -98.061394 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -13.800 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: 176 Temperature: 0.644444 Total energy: -354.003455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.003455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.296129 (E_RNA) where: Base-Base interactions energy: -246.986 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.288 local terms energy: -107.707684 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 0.688889 Total energy: -343.711711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.732346 (E_RNA) where: Base-Base interactions energy: -238.386 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.010 local terms energy: -105.335709 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -25.231 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: 4 ===================================== Write number: 176 Temperature: 0.733333 Total energy: -308.990355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.990355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.028596 (E_RNA) where: Base-Base interactions energy: -221.729 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.691 local terms energy: -87.608565 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 1.038 (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: 7 ===================================== Write number: 176 Temperature: 0.777778 Total energy: -286.567800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.567800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.768247 (E_RNA) where: Base-Base interactions energy: -203.096 where: short stacking energy: -72.718 Base-Backbone interact. energy: -1.176 local terms energy: -87.496410 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 5.200 (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: 6 ===================================== Write number: 176 Temperature: 0.822222 Total energy: -279.143032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.143032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.274956 (E_RNA) where: Base-Base interactions energy: -193.264 where: short stacking energy: -78.861 Base-Backbone interact. energy: -1.291 local terms energy: -88.952036 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 0.866667 Total energy: -273.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.885382 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.129 local terms energy: -96.780318 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 0.911111 Total energy: -270.092926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.092926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.740663 (E_RNA) where: Base-Base interactions energy: -190.721 where: short stacking energy: -80.875 Base-Backbone interact. energy: -2.121 local terms energy: -85.165758 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 0.955556 Total energy: -287.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.581263 (E_RNA) where: Base-Base interactions energy: -206.433 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.643 local terms energy: -86.337126 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -258.533996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.068330 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -78.852 Base-Backbone interact. energy: -1.554 local terms energy: -65.744449 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.600000 Total energy: -348.488804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567346 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.545 local terms energy: -97.703357 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -13.074 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.644444 Total energy: -342.497562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.497562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.518009 (E_RNA) where: Base-Base interactions energy: -237.501 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.104 local terms energy: -104.948805 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 0.688889 Total energy: -343.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.685141 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.321 local terms energy: -100.492098 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 0.733333 Total energy: -320.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.133128 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.389 local terms energy: -95.126586 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 0.777778 Total energy: -277.003271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.821114 (E_RNA) where: Base-Base interactions energy: -199.217 where: short stacking energy: -72.256 Base-Backbone interact. energy: -0.224 local terms energy: -82.380337 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 4.818 (S_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: 177 Temperature: 0.822222 Total energy: -281.559170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.559170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.407448 (E_RNA) where: Base-Base interactions energy: -189.703 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.070 local terms energy: -97.759208 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 0.866667 Total energy: -284.537351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.537351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814750 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -77.286 Base-Backbone interact. energy: 0.268 local terms energy: -88.406478 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 3.277 (S_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: 177 Temperature: 0.911111 Total energy: -296.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.845567 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.720 local terms energy: -96.947810 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 0.955556 Total energy: -276.395822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.395822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675232 (E_RNA) where: Base-Base interactions energy: -191.841 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.095 local terms energy: -90.580225 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -276.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.468157 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -74.460 Base-Backbone interact. energy: -1.571 local terms energy: -73.515343 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.600000 Total energy: -350.665639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.665639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.002190 (E_RNA) where: Base-Base interactions energy: -239.219 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.172 local terms energy: -111.611459 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -25.260 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: 178 Temperature: 0.644444 Total energy: -346.364951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.364951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.550423 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.401 local terms energy: -94.648110 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -11.537 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 0.688889 Total energy: -348.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.076784 (E_RNA) where: Base-Base interactions energy: -247.958 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.606 local terms energy: -99.623033 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 0.733333 Total energy: -315.660727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.660727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204044 (E_RNA) where: Base-Base interactions energy: -221.635 where: short stacking energy: -90.210 Base-Backbone interact. energy: 0.756 local terms energy: -95.791008 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 0.777778 Total energy: -284.158211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.158211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.657676 (E_RNA) where: Base-Base interactions energy: -193.016 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.465 local terms energy: -95.175907 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.349 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 0.822222 Total energy: -284.833160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.833160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.315440 (E_RNA) where: Base-Base interactions energy: -201.176 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.198 local terms energy: -90.359338 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 0.866667 Total energy: -313.043950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.151881 (E_RNA) where: Base-Base interactions energy: -216.082 where: short stacking energy: -87.273 Base-Backbone interact. energy: -0.514 local terms energy: -100.102338 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 0.911111 Total energy: -268.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.358443 (E_RNA) where: Base-Base interactions energy: -187.760 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.287 local terms energy: -84.311182 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 4.257 (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: 10 ===================================== Write number: 178 Temperature: 0.955556 Total energy: -280.017563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874109 (E_RNA) where: Base-Base interactions energy: -206.612 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.693 local terms energy: -77.658843 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -259.908733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.908733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.232939 (E_RNA) where: Base-Base interactions energy: -178.385 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.144 local terms energy: -86.704019 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 5.324 (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: 179 Temperature: 0.600000 Total energy: -351.199524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.199524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.298583 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.001 local terms energy: -107.290826 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.295 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: 9 ===================================== Write number: 179 Temperature: 0.644444 Total energy: -347.538292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.679556 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.216 local terms energy: -97.108379 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 0.688889 Total energy: -347.343861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.343861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.590575 (E_RNA) where: Base-Base interactions energy: -254.413 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.526 local terms energy: -92.651566 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.115 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: 4 ===================================== Write number: 179 Temperature: 0.733333 Total energy: -310.483843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.945030 (E_RNA) where: Base-Base interactions energy: -220.150 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.843 local terms energy: -89.951981 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -15.198 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 0.777778 Total energy: -300.975807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.975807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.048384 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.401 local terms energy: -97.863833 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 0.822222 Total energy: -307.464939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.464939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499640 (E_RNA) where: Base-Base interactions energy: -211.859 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.562 local terms energy: -98.475488 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 0.866667 Total energy: -276.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.014359 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.733 local terms energy: -85.476051 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 0.911111 Total energy: -284.520335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.520335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.990103 (E_RNA) where: Base-Base interactions energy: -211.857 where: short stacking energy: -76.925 Base-Backbone interact. energy: -1.305 local terms energy: -78.068569 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 6.470 (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: 6 ===================================== Write number: 179 Temperature: 0.955556 Total energy: -271.302664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.302664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.994624 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.431 local terms energy: -81.405757 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 2.692 (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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -277.392713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.392713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534467 (E_RNA) where: Base-Base interactions energy: -187.557 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.096 local terms energy: -95.031129 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.600000 Total energy: -348.240787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.421939 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -110.803 Base-Backbone interact. energy: 0.188 local terms energy: -95.186306 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.644444 Total energy: -346.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862360 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.231 local terms energy: -108.613478 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.994 (S_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: 180 Temperature: 0.688889 Total energy: -345.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.427513 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -94.873 Base-Backbone interact. energy: -0.490 local terms energy: -93.395387 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -14.282 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 0.733333 Total energy: -311.727516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.727516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.509519 (E_RNA) where: Base-Base interactions energy: -219.416 where: short stacking energy: -78.373 Base-Backbone interact. energy: 0.308 local terms energy: -93.564622 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 0.777778 Total energy: -311.330611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.330611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.559669 (E_RNA) where: Base-Base interactions energy: -215.143 where: short stacking energy: -83.802 Base-Backbone interact. energy: 0.391 local terms energy: -99.808081 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 3.229 (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: 7 ===================================== Write number: 180 Temperature: 0.822222 Total energy: -285.877429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.323113 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.219 local terms energy: -94.248328 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 5.446 (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: 180 Temperature: 0.866667 Total energy: -281.371908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.371908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.122332 (E_RNA) where: Base-Base interactions energy: -203.783 where: short stacking energy: -78.370 Base-Backbone interact. energy: 1.933 local terms energy: -86.360529 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 0.911111 Total energy: -277.039702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.039702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.015851 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.055 local terms energy: -92.196278 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -20.483 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: 1 ===================================== Write number: 180 Temperature: 0.955556 Total energy: -267.790494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.790494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771220 (E_RNA) where: Base-Base interactions energy: -179.595 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.869 local terms energy: -95.307332 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -17.692 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -256.655539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.655539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.314090 (E_RNA) where: Base-Base interactions energy: -182.002 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.213 local terms energy: -78.099325 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 3.659 (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: 181 Temperature: 0.600000 Total energy: -347.210929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.210929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.301959 (E_RNA) where: Base-Base interactions energy: -249.342 where: short stacking energy: -106.490 Base-Backbone interact. energy: -0.712 local terms energy: -99.169201 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.644444 Total energy: -345.705050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.705050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766267 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.103 local terms energy: -97.187775 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -15.384 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: 8 ===================================== Write number: 181 Temperature: 0.688889 Total energy: -345.669619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.669619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.096593 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -104.019 Base-Backbone interact. energy: 0.068 local terms energy: -103.600943 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 1.427 (S_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: 181 Temperature: 0.733333 Total energy: -311.503738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.503738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.092904 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.863 local terms energy: -92.008509 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -17.731 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 0.777778 Total energy: -309.745491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646174 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -80.569 Base-Backbone interact. energy: -0.225 local terms energy: -102.935730 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 0.822222 Total energy: -284.956196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.956196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.898202 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -75.039 Base-Backbone interact. energy: 6.236 local terms energy: -79.288565 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 6.942 (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: 7 ===================================== Write number: 181 Temperature: 0.866667 Total energy: -285.194566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.194566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.080645 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.229 local terms energy: -88.852839 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 4.886 (S_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: 181 Temperature: 0.911111 Total energy: -267.443463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.443463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.771853 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.980 local terms energy: -84.503803 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 7.328 (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: 181 Temperature: 0.955556 Total energy: -269.779940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.449274 (E_RNA) where: Base-Base interactions energy: -199.694 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.094 local terms energy: -75.662095 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 5.669 (S_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: 181 Temperature: 1.000000 Total energy: -256.111454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.111454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.874582 (E_RNA) where: Base-Base interactions energy: -178.439 where: short stacking energy: -80.922 Base-Backbone interact. energy: -0.590 local terms energy: -82.845812 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -20.922 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: 2 ===================================== Write number: 182 Temperature: 0.600000 Total energy: -352.501631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.501631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510505 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.484 local terms energy: -101.554359 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -17.190 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.644444 Total energy: -340.828412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.124040 (E_RNA) where: Base-Base interactions energy: -247.175 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.245 local terms energy: -97.162706 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 0.688889 Total energy: -311.073713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.073713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.548273 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.397 local terms energy: -94.437807 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.475 (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: 8 ===================================== Write number: 182 Temperature: 0.733333 Total energy: -334.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.384559 (E_RNA) where: Base-Base interactions energy: -234.062 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.443 local terms energy: -101.898809 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 0.777778 Total energy: -307.636676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.636676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.307052 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.237 local terms energy: -98.681172 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 0.822222 Total energy: -301.130751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.130751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.220385 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.079 local terms energy: -85.169066 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 0.866667 Total energy: -288.551540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.685863 (E_RNA) where: Base-Base interactions energy: -202.457 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.505 local terms energy: -91.326730 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 0.911111 Total energy: -275.627565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.627565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.105509 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.400 local terms energy: -91.341369 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -18.347 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 0.955556 Total energy: -260.645224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.645224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.893432 (E_RNA) where: Base-Base interactions energy: -184.176 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.053 local terms energy: -80.664537 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 4.248 (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: 182 Temperature: 1.000000 Total energy: -252.960409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.960409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.746057 (E_RNA) where: Base-Base interactions energy: -178.295 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.037 local terms energy: -79.414038 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 4.786 (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: 183 Temperature: 0.600000 Total energy: -347.128961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.128961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.456113 (E_RNA) where: Base-Base interactions energy: -247.701 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.611 local terms energy: -99.143793 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -15.884 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: 9 ===================================== Write number: 183 Temperature: 0.644444 Total energy: -347.390837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.390837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.480122 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -110.264 Base-Backbone interact. energy: 2.740 local terms energy: -99.327297 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 0.688889 Total energy: -316.249926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.142665 (E_RNA) where: Base-Base interactions energy: -219.018 where: short stacking energy: -85.869 Base-Backbone interact. energy: -1.037 local terms energy: -97.371243 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 0.733333 Total energy: -341.089788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.089788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.082843 (E_RNA) where: Base-Base interactions energy: -239.422 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.307 local terms energy: -102.596599 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 0.777778 Total energy: -308.477029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.477029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.744234 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -83.975 Base-Backbone interact. energy: 1.153 local terms energy: -97.541098 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 3.267 (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: 7 ===================================== Write number: 183 Temperature: 0.822222 Total energy: -288.681661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.681661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.196106 (E_RNA) where: Base-Base interactions energy: -205.015 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.515 local terms energy: -87.736389 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 4.514 (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: 10 ===================================== Write number: 183 Temperature: 0.866667 Total energy: -282.943164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.943164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.114797 (E_RNA) where: Base-Base interactions energy: -207.415 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.456 local terms energy: -81.243224 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 6.172 (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: 1 ===================================== Write number: 183 Temperature: 0.911111 Total energy: -269.729429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.729429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.276985 (E_RNA) where: Base-Base interactions energy: -185.701 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.529 local terms energy: -90.047047 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 6.548 (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: 5 ===================================== Write number: 183 Temperature: 0.955556 Total energy: -260.140751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.140751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.894492 (E_RNA) where: Base-Base interactions energy: -184.409 where: short stacking energy: -71.274 Base-Backbone interact. energy: -1.598 local terms energy: -82.455250 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -257.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.829836 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.756 local terms energy: -79.637663 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.600000 Total energy: -355.980376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.980376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.177785 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.635 local terms energy: -94.204430 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -15.037 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: 184 Temperature: 0.644444 Total energy: -346.871094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.871094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969921 (E_RNA) where: Base-Base interactions energy: -255.776 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.074 local terms energy: -93.966792 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 0.688889 Total energy: -346.801504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.801504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.603215 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.336 local terms energy: -104.717463 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 0.733333 Total energy: -312.185583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.185583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.985241 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -86.663 Base-Backbone interact. energy: -0.020 local terms energy: -94.294956 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 0.777778 Total energy: -301.283265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.283265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.051825 (E_RNA) where: Base-Base interactions energy: -212.761 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.402 local terms energy: -91.342098 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 0.822222 Total energy: -276.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.283829 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.538 local terms energy: -85.360864 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 0.866667 Total energy: -278.776387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.776387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129771 (E_RNA) where: Base-Base interactions energy: -216.143 where: short stacking energy: -78.212 Base-Backbone interact. energy: 0.319 local terms energy: -69.306315 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 6.353 (S_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: 184 Temperature: 0.911111 Total energy: -271.421756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.421756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688604 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.737 local terms energy: -83.682353 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 6.267 (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: 6 ===================================== Write number: 184 Temperature: 0.955556 Total energy: -260.678277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.678277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.138889 (E_RNA) where: Base-Base interactions energy: -182.713 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.481 local terms energy: -88.415940 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -267.164745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.164745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.464663 (E_RNA) where: Base-Base interactions energy: -189.551 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.149 local terms energy: -85.185626 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.600000 Total energy: -358.295230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.295230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.362731 (E_RNA) where: Base-Base interactions energy: -261.766 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.325 local terms energy: -96.272031 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -16.321 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: 185 Temperature: 0.644444 Total energy: -343.872076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.872076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.119379 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -108.310 Base-Backbone interact. energy: 1.134 local terms energy: -100.653202 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 0.688889 Total energy: -343.817731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.494692 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.077 local terms energy: -103.637740 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -27.258 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 0.733333 Total energy: -313.765272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.765272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.127697 (E_RNA) where: Base-Base interactions energy: -215.262 where: short stacking energy: -86.143 Base-Backbone interact. energy: 1.473 local terms energy: -101.338653 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 1.362 (S_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: 185 Temperature: 0.777778 Total energy: -316.185234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.185234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.104467 (E_RNA) where: Base-Base interactions energy: -220.295 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.650 local terms energy: -98.555727 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 0.822222 Total energy: -276.738948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092396 (E_RNA) where: Base-Base interactions energy: -193.547 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.269 local terms energy: -88.556733 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 0.866667 Total energy: -283.238289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.851030 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.291 local terms energy: -73.354629 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 7.613 (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: 6 ===================================== Write number: 185 Temperature: 0.911111 Total energy: -262.656866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.081971 (E_RNA) where: Base-Base interactions energy: -189.367 where: short stacking energy: -70.579 Base-Backbone interact. energy: -1.273 local terms energy: -81.055897 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 0.955556 Total energy: -273.922000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.393158 (E_RNA) where: Base-Base interactions energy: -190.890 where: short stacking energy: -84.761 Base-Backbone interact. energy: 1.642 local terms energy: -92.301851 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 6.471 (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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -263.003916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.003916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.305615 (E_RNA) where: Base-Base interactions energy: -184.634 where: short stacking energy: -80.102 Base-Backbone interact. energy: 0.106 local terms energy: -84.714732 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.600000 Total energy: -348.257975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.269245 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.526 local terms energy: -97.907615 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -15.076 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: 186 Temperature: 0.644444 Total energy: -348.153965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.395478 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.312 local terms energy: -97.902053 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 0.688889 Total energy: -345.205889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.214852 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.319 local terms energy: -106.717865 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -28.085 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 0.733333 Total energy: -316.862660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.862660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.741310 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.465 local terms energy: -97.566807 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.879 (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: 3 ===================================== Write number: 186 Temperature: 0.777778 Total energy: -315.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.356140 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.790 local terms energy: -98.410949 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 0.822222 Total energy: -284.018303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.018303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.722638 (E_RNA) where: Base-Base interactions energy: -196.883 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.587 local terms energy: -92.838259 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 0.866667 Total energy: -271.567840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.827359 (E_RNA) where: Base-Base interactions energy: -199.346 where: short stacking energy: -77.905 Base-Backbone interact. energy: -1.484 local terms energy: -80.459143 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 0.911111 Total energy: -282.254624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.254624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384317 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.700 local terms energy: -81.657258 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 8.130 (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: 186 Temperature: 0.955556 Total energy: -274.685196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.685196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138141 (E_RNA) where: Base-Base interactions energy: -190.285 where: short stacking energy: -75.668 Base-Backbone interact. energy: -1.057 local terms energy: -90.670674 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -264.849467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.849467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.858902 (E_RNA) where: Base-Base interactions energy: -185.335 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.009 local terms energy: -86.901376 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.600000 Total energy: -353.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229849 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.739 local terms energy: -95.535435 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -13.447 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: 8 ===================================== Write number: 187 Temperature: 0.644444 Total energy: -351.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.633293 (E_RNA) where: Base-Base interactions energy: -245.301 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.798 local terms energy: -106.931084 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 0.688889 Total energy: -348.073669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.073669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.354828 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.259 local terms energy: -103.523390 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 0.733333 Total energy: -315.530885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.530885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.239583 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.175 local terms energy: -100.062608 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 0.777778 Total energy: -314.925184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.925184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.706321 (E_RNA) where: Base-Base interactions energy: -221.224 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.694 local terms energy: -93.897201 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 0.822222 Total energy: -286.761165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.761165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.150924 (E_RNA) where: Base-Base interactions energy: -208.016 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.199 local terms energy: -87.763938 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 0.866667 Total energy: -271.344898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.344898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.648931 (E_RNA) where: Base-Base interactions energy: -185.968 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.632 local terms energy: -90.442849 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 0.911111 Total energy: -274.118610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.118610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.852695 (E_RNA) where: Base-Base interactions energy: -194.525 where: short stacking energy: -83.466 Base-Backbone interact. energy: -0.016 local terms energy: -87.688733 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 0.955556 Total energy: -282.885001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.885001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.288414 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -73.661 Base-Backbone interact. energy: -0.661 local terms energy: -80.303552 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -277.645627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.645627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.847593 (E_RNA) where: Base-Base interactions energy: -196.095 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.058 local terms energy: -89.618621 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.600000 Total energy: -354.159001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.823421 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.383 local terms energy: -109.651031 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -28.688 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.644444 Total energy: -351.520380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.520380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591605 (E_RNA) where: Base-Base interactions energy: -255.710 where: short stacking energy: -98.368 Base-Backbone interact. energy: 0.019 local terms energy: -95.900432 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -14.497 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: 188 Temperature: 0.688889 Total energy: -346.841142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.975946 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.207 local terms energy: -95.745394 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 0.733333 Total energy: -316.750961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.750961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.988481 (E_RNA) where: Base-Base interactions energy: -223.797 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.735 local terms energy: -95.636726 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 0.777778 Total energy: -293.526811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.526811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.464799 (E_RNA) where: Base-Base interactions energy: -217.173 where: short stacking energy: -85.794 Base-Backbone interact. energy: -0.293 local terms energy: -84.330752 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 0.822222 Total energy: -305.288424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.002144 (E_RNA) where: Base-Base interactions energy: -216.747 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.692 local terms energy: -88.615762 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 0.866667 Total energy: -280.363305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.363305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.059104 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -77.697 Base-Backbone interact. energy: 0.769 local terms energy: -102.148659 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 0.911111 Total energy: -269.950263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.950263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.095460 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.315 local terms energy: -86.711451 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -18.535 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 0.955556 Total energy: -277.970943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.970943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.846150 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -79.118 Base-Backbone interact. energy: -1.044 local terms energy: -72.395691 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 6.875 (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: 188 Temperature: 1.000000 Total energy: -257.319689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.319689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.313387 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -75.936 Base-Backbone interact. energy: -0.043 local terms energy: -79.214746 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.600000 Total energy: -351.190889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.190889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.173181 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.752 local terms energy: -110.294138 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.644444 Total energy: -344.018269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.559282 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.684 local terms energy: -99.762435 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 0.688889 Total energy: -351.283793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.283793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.357580 (E_RNA) where: Base-Base interactions energy: -250.827 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.686 local terms energy: -99.844503 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -14.915 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: 189 Temperature: 0.733333 Total energy: -315.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998789 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.424 local terms energy: -101.221636 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 0.777778 Total energy: -289.008331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.414418 (E_RNA) where: Base-Base interactions energy: -209.162 where: short stacking energy: -86.197 Base-Backbone interact. energy: 1.131 local terms energy: -90.337521 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 0.822222 Total energy: -302.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.096372 (E_RNA) where: Base-Base interactions energy: -209.863 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.285 local terms energy: -93.018480 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.410 (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: 1 ===================================== Write number: 189 Temperature: 0.866667 Total energy: -296.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.092198 (E_RNA) where: Base-Base interactions energy: -205.976 where: short stacking energy: -88.863 Base-Backbone interact. energy: -0.253 local terms energy: -98.088954 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 0.911111 Total energy: -285.840476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.745219 (E_RNA) where: Base-Base interactions energy: -220.732 where: short stacking energy: -84.002 Base-Backbone interact. energy: 1.621 local terms energy: -73.661155 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 0.955556 Total energy: -265.049940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.223916 (E_RNA) where: Base-Base interactions energy: -187.759 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.890 local terms energy: -81.775909 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 5.174 (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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -257.511325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.511325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193132 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.254 local terms energy: -78.215647 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 4.682 (S_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: 190 Temperature: 0.600000 Total energy: -348.665585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.665585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.714590 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -104.380 Base-Backbone interact. energy: -0.540 local terms energy: -103.323135 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.644444 Total energy: -345.480653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.680374 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.644 local terms energy: -104.184036 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 0.688889 Total energy: -342.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.204035 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -93.286 Base-Backbone interact. energy: 0.740 local terms energy: -89.998889 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -15.683 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 0.733333 Total energy: -309.908313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.908313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.637518 (E_RNA) where: Base-Base interactions energy: -218.980 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.076 local terms energy: -95.338693 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 0.777778 Total energy: -308.819286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.819286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.181289 (E_RNA) where: Base-Base interactions energy: -216.676 where: short stacking energy: -92.428 Base-Backbone interact. energy: 0.016 local terms energy: -94.554860 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 0.822222 Total energy: -293.267070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.267070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.114518 (E_RNA) where: Base-Base interactions energy: -218.533 where: short stacking energy: -92.598 Base-Backbone interact. energy: -0.248 local terms energy: -84.646232 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 0.866667 Total energy: -289.262773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.262773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752224 (E_RNA) where: Base-Base interactions energy: -215.708 where: short stacking energy: -78.793 Base-Backbone interact. energy: 0.940 local terms energy: -81.106848 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 0.911111 Total energy: -283.045718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.045718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.871414 (E_RNA) where: Base-Base interactions energy: -194.586 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.032 local terms energy: -97.312331 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 0.955556 Total energy: -268.606868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.606868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.497527 (E_RNA) where: Base-Base interactions energy: -191.466 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.844 local terms energy: -82.752570 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -263.188168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.188168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.499361 (E_RNA) where: Base-Base interactions energy: -190.438 where: short stacking energy: -70.494 Base-Backbone interact. energy: -0.358 local terms energy: -80.710334 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.600000 Total energy: -344.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421702 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -99.743 Base-Backbone interact. energy: -1.118 local terms energy: -107.214957 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.644444 Total energy: -350.856526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.856526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.494294 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -106.667 Base-Backbone interact. energy: -0.279 local terms energy: -106.747687 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 0.688889 Total energy: -340.763651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.763651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.930010 (E_RNA) where: Base-Base interactions energy: -246.011 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.596 local terms energy: -94.323268 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -14.781 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: 4 ===================================== Write number: 191 Temperature: 0.733333 Total energy: -313.496655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.496655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.499744 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -88.241 Base-Backbone interact. energy: -1.284 local terms energy: -92.977156 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 1.003 (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: 3 ===================================== Write number: 191 Temperature: 0.777778 Total energy: -304.289498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.289498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027105 (E_RNA) where: Base-Base interactions energy: -213.556 where: short stacking energy: -80.677 Base-Backbone interact. energy: 0.392 local terms energy: -96.577272 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 0.822222 Total energy: -288.669646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.485873 (E_RNA) where: Base-Base interactions energy: -210.188 where: short stacking energy: -81.410 Base-Backbone interact. energy: 1.041 local terms energy: -86.405515 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 0.866667 Total energy: -292.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.849095 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -84.882 Base-Backbone interact. energy: -1.196 local terms energy: -93.523115 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 5.330 (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: 1 ===================================== Write number: 191 Temperature: 0.911111 Total energy: -281.407786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.120586 (E_RNA) where: Base-Base interactions energy: -199.385 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.206 local terms energy: -89.307747 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 0.955556 Total energy: -266.219782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.219782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.142022 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.279 local terms energy: -86.597529 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -267.685176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.685176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202411 (E_RNA) where: Base-Base interactions energy: -196.392 where: short stacking energy: -78.480 Base-Backbone interact. energy: -1.026 local terms energy: -79.186056 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.600000 Total energy: -355.504622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.504622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.016744 (E_RNA) where: Base-Base interactions energy: -243.900 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.001 local terms energy: -112.116127 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -27.809 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: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.644444 Total energy: -349.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.535773 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.333 local terms energy: -104.079363 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 0.688889 Total energy: -314.898859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.898859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.061152 (E_RNA) where: Base-Base interactions energy: -219.431 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.631 local terms energy: -96.999119 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 2.162 (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: 2 ===================================== Write number: 192 Temperature: 0.733333 Total energy: -344.128500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.128500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.243020 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.810 local terms energy: -93.351104 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -14.577 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: 192 Temperature: 0.777778 Total energy: -283.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.347070 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -76.601 Base-Backbone interact. energy: -0.152 local terms energy: -79.485331 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -12.140 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: 3 ===================================== Write number: 192 Temperature: 0.822222 Total energy: -294.167592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.167592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.751962 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.023 local terms energy: -94.810748 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 0.866667 Total energy: -279.336683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.336683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.923040 (E_RNA) where: Base-Base interactions energy: -191.365 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.079 local terms energy: -94.696784 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 0.911111 Total energy: -282.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.856767 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.012 local terms energy: -81.768833 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 0.955556 Total energy: -255.963768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.963768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.177742 (E_RNA) where: Base-Base interactions energy: -177.072 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.805 local terms energy: -86.309796 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -256.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.782235 (E_RNA) where: Base-Base interactions energy: -173.603 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.392 local terms energy: -85.787163 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 3.323 (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: 193 Temperature: 0.600000 Total energy: -356.139890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.139890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.526305 (E_RNA) where: Base-Base interactions energy: -245.767 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.042 local terms energy: -110.717766 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -28.388 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: 0.644444 Total energy: -344.019329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.019329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.054274 (E_RNA) where: Base-Base interactions energy: -246.962 where: short stacking energy: -101.045 Base-Backbone interact. energy: -0.325 local terms energy: -97.102547 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 0.688889 Total energy: -323.039982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.889424 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.010 local terms energy: -98.409302 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.849 (S_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: 193 Temperature: 0.733333 Total energy: -345.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.976340 (E_RNA) where: Base-Base interactions energy: -249.191 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.694 local terms energy: -96.091714 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -15.036 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: 5, replica: 10 ===================================== Write number: 193 Temperature: 0.777778 Total energy: -287.086519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.086519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.964025 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.334 local terms energy: -75.390933 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -13.480 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: 6, replica: 3 ===================================== Write number: 193 Temperature: 0.822222 Total energy: -289.437146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.437146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.682209 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.098 local terms energy: -86.396641 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 0.866667 Total energy: -288.556421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689662 (E_RNA) where: Base-Base interactions energy: -199.390 where: short stacking energy: -80.386 Base-Backbone interact. energy: -1.040 local terms energy: -95.358150 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 0.911111 Total energy: -273.323433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.323433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.242768 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -82.653 Base-Backbone interact. energy: 0.303 local terms energy: -78.177121 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 0.955556 Total energy: -255.019509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.019509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.938588 (E_RNA) where: Base-Base interactions energy: -176.740 where: short stacking energy: -70.141 Base-Backbone interact. energy: -1.138 local terms energy: -88.644157 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -250.674137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.383809 (E_RNA) where: Base-Base interactions energy: -176.158 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.137 local terms energy: -78.211699 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.600000 Total energy: -355.964048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.100103 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.671 local terms energy: -109.426718 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.644444 Total energy: -342.388159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.388159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.568049 (E_RNA) where: Base-Base interactions energy: -245.778 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.890 local terms energy: -96.659417 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 0.688889 Total energy: -346.681952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.785930 (E_RNA) where: Base-Base interactions energy: -249.285 where: short stacking energy: -90.499 Base-Backbone interact. energy: -0.603 local terms energy: -96.897587 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -13.163 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: 4 ===================================== Write number: 194 Temperature: 0.733333 Total energy: -317.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.647233 (E_RNA) where: Base-Base interactions energy: -221.156 where: short stacking energy: -88.559 Base-Backbone interact. energy: -0.027 local terms energy: -97.464111 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 1.424 (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: 3 ===================================== Write number: 194 Temperature: 0.777778 Total energy: -284.589697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.297097 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.162 local terms energy: -88.747379 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 0.822222 Total energy: -276.738048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.023788 (E_RNA) where: Base-Base interactions energy: -206.869 where: short stacking energy: -73.167 Base-Backbone interact. energy: -1.684 local terms energy: -75.496676 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 7.286 (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: 6 ===================================== Write number: 194 Temperature: 0.866667 Total energy: -285.805040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.805040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.573660 (E_RNA) where: Base-Base interactions energy: -208.623 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.248 local terms energy: -83.898724 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 0.911111 Total energy: -274.225834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.225834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816228 (E_RNA) where: Base-Base interactions energy: -196.138 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.294 local terms energy: -85.189758 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 0.955556 Total energy: -272.592165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.659329 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.091 local terms energy: -86.084631 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -242.863957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.863957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.159884 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -70.587 Base-Backbone interact. energy: -0.501 local terms energy: -89.470366 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.600000 Total energy: -358.871277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.121592 (E_RNA) where: Base-Base interactions energy: -245.970 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.000 local terms energy: -113.299114 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.644444 Total energy: -342.618305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645566 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.514 local terms energy: -91.506479 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -11.881 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: 9 ===================================== Write number: 195 Temperature: 0.688889 Total energy: -342.652029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.703476 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -102.616 Base-Backbone interact. energy: -0.787 local terms energy: -95.603952 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 0.733333 Total energy: -322.249970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.168326 (E_RNA) where: Base-Base interactions energy: -225.455 where: short stacking energy: -89.432 Base-Backbone interact. energy: -1.469 local terms energy: -97.244658 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 1.918 (S_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: 195 Temperature: 0.777778 Total energy: -287.381452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.381452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.296220 (E_RNA) where: Base-Base interactions energy: -194.354 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.288 local terms energy: -97.251091 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 0.822222 Total energy: -279.964864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.964864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.615638 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -81.524 Base-Backbone interact. energy: -0.560 local terms energy: -80.788992 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 6.651 (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: 10 ===================================== Write number: 195 Temperature: 0.866667 Total energy: -279.239015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.239015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.492352 (E_RNA) where: Base-Base interactions energy: -207.268 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.118 local terms energy: -79.238423 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 0.911111 Total energy: -276.376958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.376958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.981887 (E_RNA) where: Base-Base interactions energy: -192.261 where: short stacking energy: -87.989 Base-Backbone interact. energy: -0.052 local terms energy: -91.949937 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 0.955556 Total energy: -269.135958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.135958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.420420 (E_RNA) where: Base-Base interactions energy: -180.470 where: short stacking energy: -77.555 Base-Backbone interact. energy: -0.170 local terms energy: -93.850751 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -239.998907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.998907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.029199 (E_RNA) where: Base-Base interactions energy: -172.477 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.473 local terms energy: -74.079209 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 7.030 (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: 196 Temperature: 0.600000 Total energy: -372.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001457 (E_RNA) where: Base-Base interactions energy: -260.726 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.009 local terms energy: -112.266134 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -29.372 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: 196 Temperature: 0.644444 Total energy: -338.228695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.259265 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.563 local terms energy: -91.324810 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -12.883 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: 9 ===================================== Write number: 196 Temperature: 0.688889 Total energy: -339.366135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.366135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.450841 (E_RNA) where: Base-Base interactions energy: -247.053 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.605 local terms energy: -92.698454 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 0.733333 Total energy: -318.171307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.171307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.669118 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.401 local terms energy: -91.326127 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 1.498 (S_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: 196 Temperature: 0.777778 Total energy: -286.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.180945 (E_RNA) where: Base-Base interactions energy: -214.869 where: short stacking energy: -87.524 Base-Backbone interact. energy: -0.233 local terms energy: -79.365335 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 0.822222 Total energy: -283.559910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.559910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.200955 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.477 local terms energy: -84.609314 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 2.641 (S_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: 0.866667 Total energy: -288.668938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.668938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.737904 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.135 local terms energy: -95.313838 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 0.911111 Total energy: -274.945445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.945445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.171468 (E_RNA) where: Base-Base interactions energy: -210.704 where: short stacking energy: -73.671 Base-Backbone interact. energy: -1.409 local terms energy: -70.058014 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 7.226 (S_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: 196 Temperature: 0.955556 Total energy: -250.669173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.939955 (E_RNA) where: Base-Base interactions energy: -183.429 where: short stacking energy: -68.150 Base-Backbone interact. energy: -1.663 local terms energy: -70.847349 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 5.271 (S_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: 196 Temperature: 1.000000 Total energy: -260.136431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.136431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.938145 (E_RNA) where: Base-Base interactions energy: -177.439 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.099 local terms energy: -87.737327 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.600000 Total energy: -366.012103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.103779 (E_RNA) where: Base-Base interactions energy: -255.894 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.661 local terms energy: -109.560426 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.644444 Total energy: -350.818457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.818457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.916527 (E_RNA) where: Base-Base interactions energy: -245.935 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.883 local terms energy: -104.377835 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.098 (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: 2 ===================================== Write number: 197 Temperature: 0.688889 Total energy: -332.064087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.064087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.422062 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.626 local terms energy: -87.829707 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -12.254 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 0.733333 Total energy: -316.697885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.697885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.073723 (E_RNA) where: Base-Base interactions energy: -229.345 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.922 local terms energy: -86.806882 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -17.247 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 0.777778 Total energy: -289.137988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.745806 (E_RNA) where: Base-Base interactions energy: -210.249 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.431 local terms energy: -86.413070 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 0.822222 Total energy: -288.240644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.240644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.698476 (E_RNA) where: Base-Base interactions energy: -204.415 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.303 local terms energy: -93.394458 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 0.866667 Total energy: -277.746901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.746901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.539924 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -71.130 Base-Backbone interact. energy: -1.266 local terms energy: -89.182229 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 1.793 (S_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: 197 Temperature: 0.911111 Total energy: -275.949441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.949441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253194 (E_RNA) where: Base-Base interactions energy: -207.621 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.604 local terms energy: -73.248939 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 0.955556 Total energy: -261.274286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.274286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.027675 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -71.130 Base-Backbone interact. energy: -1.006 local terms energy: -83.404605 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 5.753 (S_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: 197 Temperature: 1.000000 Total energy: -248.993250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.993250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850352 (E_RNA) where: Base-Base interactions energy: -163.969 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.008 local terms energy: -90.186389 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.600000 Total energy: -362.339502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.339502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.647000 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.004 local terms energy: -103.492205 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.644444 Total energy: -346.854903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.854903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.090911 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.327 local terms energy: -101.450933 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 0.688889 Total energy: -338.631722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.631722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.713531 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -91.179 Base-Backbone interact. energy: -1.748 local terms energy: -83.336417 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -11.522 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: 4 ===================================== Write number: 198 Temperature: 0.733333 Total energy: -311.059865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.059865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.587157 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.683 local terms energy: -89.000420 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 0.777778 Total energy: -279.155113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.155113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632558 (E_RNA) where: Base-Base interactions energy: -200.388 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.162 local terms energy: -86.707507 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 0.822222 Total energy: -286.290019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.290019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.204608 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.846 local terms energy: -91.761930 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 0.866667 Total energy: -285.912539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.912539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.575573 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -73.142 Base-Backbone interact. energy: 2.619 local terms energy: -86.010829 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 1.663 (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: 10 ===================================== Write number: 198 Temperature: 0.911111 Total energy: -271.701232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.701232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.610382 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.801 local terms energy: -79.607882 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 0.955556 Total energy: -253.970821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.970821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.843446 (E_RNA) where: Base-Base interactions energy: -171.737 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.468 local terms energy: -88.638049 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -13.689 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: 198 Temperature: 1.000000 Total energy: -258.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.533743 (E_RNA) where: Base-Base interactions energy: -184.205 where: short stacking energy: -72.542 Base-Backbone interact. energy: 0.523 local terms energy: -80.955353 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.600000 Total energy: -370.739613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.743597 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.005 local terms energy: -109.188057 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.475 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: 199 Temperature: 0.644444 Total energy: -335.963498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.345090 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.529 local terms energy: -90.746628 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -12.058 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: 9 ===================================== Write number: 199 Temperature: 0.688889 Total energy: -342.692719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.692719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.833682 (E_RNA) where: Base-Base interactions energy: -240.156 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.424 local terms energy: -102.728394 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 0.733333 Total energy: -326.524176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.524176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.124045 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -82.093 Base-Backbone interact. energy: -1.070 local terms energy: -98.101471 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 0.777778 Total energy: -297.831678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.831678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.748606 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -90.425 Base-Backbone interact. energy: 0.191 local terms energy: -90.590656 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 7.917 (S_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: 0.822222 Total energy: -295.422368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.422368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815091 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -74.040 Base-Backbone interact. energy: 0.696 local terms energy: -94.892558 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 0.866667 Total energy: -285.925756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.925756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.719544 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.344 local terms energy: -93.243966 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 0.911111 Total energy: -276.764099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.764099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.353607 (E_RNA) where: Base-Base interactions energy: -200.699 where: short stacking energy: -73.369 Base-Backbone interact. energy: -0.430 local terms energy: -83.586380 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 0.955556 Total energy: -261.907696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.907696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.047153 (E_RNA) where: Base-Base interactions energy: -186.924 where: short stacking energy: -75.867 Base-Backbone interact. energy: -0.030 local terms energy: -81.093367 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 6.139 (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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -262.905620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.744279 (E_RNA) where: Base-Base interactions energy: -180.069 where: short stacking energy: -71.400 Base-Backbone interact. energy: -1.062 local terms energy: -86.613349 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 4.839 (S_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: 200 Temperature: 0.600000 Total energy: -370.351317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.725615 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.368 local terms energy: -110.516452 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.644444 Total energy: -325.920340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.920340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.096948 (E_RNA) where: Base-Base interactions energy: -239.268 where: short stacking energy: -82.426 Base-Backbone interact. energy: -0.678 local terms energy: -86.150971 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -8.858 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: 3, replica: 9 ===================================== Write number: 200 Temperature: 0.688889 Total energy: -343.216666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.216666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.389010 (E_RNA) where: Base-Base interactions energy: -245.866 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.275 local terms energy: -97.802615 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 0.733333 Total energy: -317.767215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.767215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.151116 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.392 local terms energy: -94.792549 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.384 (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: 6 ===================================== Write number: 200 Temperature: 0.777778 Total energy: -298.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.584981 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -87.215 Base-Backbone interact. energy: -0.525 local terms energy: -93.660799 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 0.822222 Total energy: -291.770945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.770945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.357278 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.516 local terms energy: -88.265503 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 1.586 (S_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: 0.866667 Total energy: -278.370887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.370887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515574 (E_RNA) where: Base-Base interactions energy: -214.746 where: short stacking energy: -78.586 Base-Backbone interact. energy: 0.934 local terms energy: -71.889958 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 0.911111 Total energy: -289.036091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.440225 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.037 local terms energy: -95.621382 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 0.955556 Total energy: -271.219514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.219514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.117449 (E_RNA) where: Base-Base interactions energy: -190.284 where: short stacking energy: -82.225 Base-Backbone interact. energy: -0.178 local terms energy: -87.850136 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -255.435500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.435500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783033 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -68.355 Base-Backbone interact. energy: -1.810 local terms energy: -83.215806 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 5.348 (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: 8 ===================================== Write number: 201 Temperature: 0.600000 Total energy: -368.017282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.017282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.158937 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.623 local terms energy: -110.349463 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.644444 Total energy: -346.282843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.618851 (E_RNA) where: Base-Base interactions energy: -238.849 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.873 local terms energy: -108.389691 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 0.688889 Total energy: -326.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.201601 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.593 local terms energy: -87.439717 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -9.364 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: 4 ===================================== Write number: 201 Temperature: 0.733333 Total energy: -322.322197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.926818 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -83.790 Base-Backbone interact. energy: -1.084 local terms energy: -98.866718 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 0.777778 Total energy: -277.147089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.147089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.395470 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.593 local terms energy: -85.344541 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 0.822222 Total energy: -298.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.290385 (E_RNA) where: Base-Base interactions energy: -208.746 where: short stacking energy: -86.499 Base-Backbone interact. energy: -1.219 local terms energy: -90.325980 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.970 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: 10 ===================================== Write number: 201 Temperature: 0.866667 Total energy: -280.048339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.048339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.709677 (E_RNA) where: Base-Base interactions energy: -206.923 where: short stacking energy: -74.663 Base-Backbone interact. energy: -3.501 local terms energy: -76.617409 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 0.911111 Total energy: -283.920774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.212980 (E_RNA) where: Base-Base interactions energy: -196.637 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.741 local terms energy: -92.525987 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 0.955556 Total energy: -252.890320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.026290 (E_RNA) where: Base-Base interactions energy: -175.649 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.615 local terms energy: -83.761714 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 7.136 (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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -229.200843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.853864 (E_RNA) where: Base-Base interactions energy: -150.194 where: short stacking energy: -57.409 Base-Backbone interact. energy: -0.903 local terms energy: -82.782332 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.600000 Total energy: -369.319066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.319066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.458950 (E_RNA) where: Base-Base interactions energy: -263.673 where: short stacking energy: -109.255 Base-Backbone interact. energy: -0.158 local terms energy: -106.131539 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.644444 Total energy: -347.571828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.738875 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.684 local terms energy: -105.650997 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 0.688889 Total energy: -335.747628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.904769 (E_RNA) where: Base-Base interactions energy: -245.364 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.600 local terms energy: -89.940929 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -12.136 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: 4 ===================================== Write number: 202 Temperature: 0.733333 Total energy: -312.956698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.956698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.725274 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.526 local terms energy: -91.256981 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -19.506 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 0.777778 Total energy: -300.358583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.212726 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -78.165 Base-Backbone interact. energy: -0.500 local terms energy: -91.679567 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 2.854 (S_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: 202 Temperature: 0.822222 Total energy: -279.220457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.220457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.025971 (E_RNA) where: Base-Base interactions energy: -204.442 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.385 local terms energy: -81.737996 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 0.866667 Total energy: -285.581183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.581183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.046385 (E_RNA) where: Base-Base interactions energy: -198.234 where: short stacking energy: -88.329 Base-Backbone interact. energy: 0.147 local terms energy: -92.942707 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 0.911111 Total energy: -273.784655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.784655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.783847 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.773 local terms energy: -79.736901 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 0.955556 Total energy: -268.163108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.163108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750472 (E_RNA) where: Base-Base interactions energy: -181.604 where: short stacking energy: -70.945 Base-Backbone interact. energy: -1.184 local terms energy: -92.962380 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 7.587 (S_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: 1.000000 Total energy: -240.894364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.427718 (E_RNA) where: Base-Base interactions energy: -170.098 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.331 local terms energy: -77.998626 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -11.095 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.600000 Total energy: -381.514523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.514523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.575140 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.008 local terms energy: -112.544710 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -30.849 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: 203 Temperature: 0.644444 Total energy: -347.261132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.261132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.331526 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.684 local terms energy: -96.736388 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -13.683 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: 203 Temperature: 0.688889 Total energy: -343.246900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.438253 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.571 local terms energy: -98.417542 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 0.733333 Total energy: -303.677144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.677144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376701 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.275 local terms energy: -95.924869 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 2.700 (S_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: 203 Temperature: 0.777778 Total energy: -311.470168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.470168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.166440 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.521 local terms energy: -89.730198 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 0.822222 Total energy: -280.105044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.105044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.689933 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.199 local terms energy: -87.031322 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 8.585 (S_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: 203 Temperature: 0.866667 Total energy: -286.860999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.182084 (E_RNA) where: Base-Base interactions energy: -198.685 where: short stacking energy: -86.562 Base-Backbone interact. energy: -0.511 local terms energy: -94.524784 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 0.911111 Total energy: -267.657753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.657753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371177 (E_RNA) where: Base-Base interactions energy: -181.482 where: short stacking energy: -69.855 Base-Backbone interact. energy: -1.191 local terms energy: -92.698244 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 7.713 (S_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: 0.955556 Total energy: -265.087176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.087176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.011710 (E_RNA) where: Base-Base interactions energy: -210.436 where: short stacking energy: -73.141 Base-Backbone interact. energy: 0.528 local terms energy: -62.830789 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -242.450282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.450282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.851035 (E_RNA) where: Base-Base interactions energy: -167.276 where: short stacking energy: -63.752 Base-Backbone interact. energy: -1.062 local terms energy: -80.697974 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.600000 Total energy: -381.651881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932108 (E_RNA) where: Base-Base interactions energy: -273.141 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.005 local terms energy: -108.786637 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -31.157 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: 2 ===================================== Write number: 204 Temperature: 0.644444 Total energy: -341.909838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.093279 (E_RNA) where: Base-Base interactions energy: -255.027 where: short stacking energy: -94.849 Base-Backbone interact. energy: -0.591 local terms energy: -86.475256 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -12.365 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: 9 ===================================== Write number: 204 Temperature: 0.688889 Total energy: -339.045467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.238592 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -101.836 Base-Backbone interact. energy: -0.673 local terms energy: -98.051583 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 0.733333 Total energy: -309.716832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.716832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.673356 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.081 local terms energy: -96.469673 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 2.957 (S_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: 204 Temperature: 0.777778 Total energy: -315.375989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.375989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.990645 (E_RNA) where: Base-Base interactions energy: -229.893 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.681 local terms energy: -85.417182 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.615 (S_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: 204 Temperature: 0.822222 Total energy: -284.952365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.952365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.697929 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.215 local terms energy: -94.190464 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 0.866667 Total energy: -284.330146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.330146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.141486 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -85.356 Base-Backbone interact. energy: -0.280 local terms energy: -89.139264 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 0.911111 Total energy: -272.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527138 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -70.305 Base-Backbone interact. energy: -1.434 local terms energy: -86.731949 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 6.322 (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: 204 Temperature: 0.955556 Total energy: -255.323773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.323773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.753329 (E_RNA) where: Base-Base interactions energy: -178.721 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.275 local terms energy: -80.757298 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 4.430 (S_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: 204 Temperature: 1.000000 Total energy: -259.386584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198190 (E_RNA) where: Base-Base interactions energy: -198.659 where: short stacking energy: -76.085 Base-Backbone interact. energy: 1.585 local terms energy: -69.124225 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 6.812 (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: 8 ===================================== Write number: 205 Temperature: 0.600000 Total energy: -375.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.513393 (E_RNA) where: Base-Base interactions energy: -261.219 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.001 local terms energy: -114.293400 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -29.806 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: 2 ===================================== Write number: 205 Temperature: 0.644444 Total energy: -341.624805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.624805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.045481 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.512 local terms energy: -87.660531 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -13.008 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 0.688889 Total energy: -345.507940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.603668 (E_RNA) where: Base-Base interactions energy: -240.750 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.639 local terms energy: -105.407843 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 0.733333 Total energy: -322.012693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.012693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.300085 (E_RNA) where: Base-Base interactions energy: -226.515 where: short stacking energy: -85.694 Base-Backbone interact. energy: 0.643 local terms energy: -96.432698 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 0.777778 Total energy: -306.855612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.855612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.502010 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -83.414 Base-Backbone interact. energy: -1.039 local terms energy: -95.190862 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 4.646 (S_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: 205 Temperature: 0.822222 Total energy: -286.691690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.691690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.234511 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.281 local terms energy: -97.670120 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 0.866667 Total energy: -282.602702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.602702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.872295 (E_RNA) where: Base-Base interactions energy: -201.715 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.092 local terms energy: -88.081799 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 7.270 (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: 7 ===================================== Write number: 205 Temperature: 0.911111 Total energy: -276.682133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.682133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.673487 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.721 local terms energy: -84.413705 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 6.991 (S_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: 205 Temperature: 0.955556 Total energy: -250.226551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.226551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.359299 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.059 local terms energy: -82.790029 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 3.133 (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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -269.806320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.806320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.233156 (E_RNA) where: Base-Base interactions energy: -213.507 where: short stacking energy: -80.455 Base-Backbone interact. energy: -0.977 local terms energy: -62.749191 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -7.043 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 7.427 (S_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: 206 Temperature: 0.600000 Total energy: -379.616271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.616271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667279 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.002 local terms energy: -112.103762 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -30.445 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: 2 ===================================== Write number: 206 Temperature: 0.644444 Total energy: -335.708954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.708954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.826451 (E_RNA) where: Base-Base interactions energy: -249.603 where: short stacking energy: -93.220 Base-Backbone interact. energy: -0.590 local terms energy: -85.632576 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -15.077 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 0.688889 Total energy: -340.783567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.783567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952531 (E_RNA) where: Base-Base interactions energy: -241.462 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.244 local terms energy: -100.762527 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 0.733333 Total energy: -316.448413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.966096 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -86.856 Base-Backbone interact. energy: 2.159 local terms energy: -92.124766 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 0.777778 Total energy: -302.229100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.186330 (E_RNA) where: Base-Base interactions energy: -215.399 where: short stacking energy: -84.136 Base-Backbone interact. energy: 2.224 local terms energy: -93.011350 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 3.957 (S_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: 206 Temperature: 0.822222 Total energy: -293.092112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.092112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.711620 (E_RNA) where: Base-Base interactions energy: -200.873 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.432 local terms energy: -101.865124 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 0.866667 Total energy: -270.311378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.311378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.517874 (E_RNA) where: Base-Base interactions energy: -192.199 where: short stacking energy: -79.839 Base-Backbone interact. energy: -1.110 local terms energy: -84.208310 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 7.206 (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: 6 ===================================== Write number: 206 Temperature: 0.911111 Total energy: -275.383528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.383528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.014194 (E_RNA) where: Base-Base interactions energy: -190.877 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.428 local terms energy: -91.708362 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -21.159 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 0.955556 Total energy: -283.841448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.841448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.961144 (E_RNA) where: Base-Base interactions energy: -208.414 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.281 local terms energy: -82.265813 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 7.120 (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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -245.767631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.767631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.423210 (E_RNA) where: Base-Base interactions energy: -158.623 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.135 local terms energy: -90.665277 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 3.656 (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: 8 ===================================== Write number: 207 Temperature: 0.600000 Total energy: -383.329599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.346398 (E_RNA) where: Base-Base interactions energy: -270.311 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.001 local terms energy: -113.034692 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -31.716 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: 9 ===================================== Write number: 207 Temperature: 0.644444 Total energy: -341.907197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.064982 (E_RNA) where: Base-Base interactions energy: -240.657 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.282 local terms energy: -101.316512 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 0.688889 Total energy: -329.906562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.906562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.954980 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -91.635 Base-Backbone interact. energy: -1.261 local terms energy: -81.539750 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -15.467 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: 3 ===================================== Write number: 207 Temperature: 0.733333 Total energy: -303.181119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.181119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.515828 (E_RNA) where: Base-Base interactions energy: -207.649 where: short stacking energy: -72.838 Base-Backbone interact. energy: -1.626 local terms energy: -98.241110 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 4.335 (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: 4 ===================================== Write number: 207 Temperature: 0.777778 Total energy: -314.701012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.701012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487223 (E_RNA) where: Base-Base interactions energy: -224.222 where: short stacking energy: -92.898 Base-Backbone interact. energy: -0.825 local terms energy: -91.440885 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 1.786 (S_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: 207 Temperature: 0.822222 Total energy: -291.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382284 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -88.127 Base-Backbone interact. energy: -0.080 local terms energy: -94.774675 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 0.866667 Total energy: -270.052678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.052678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379634 (E_RNA) where: Base-Base interactions energy: -188.341 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.653 local terms energy: -86.386459 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 5.327 (S_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: 207 Temperature: 0.911111 Total energy: -281.645493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.645493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.160918 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.680 local terms energy: -83.081475 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 3.515 (S_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: 207 Temperature: 0.955556 Total energy: -272.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.195299 (E_RNA) where: Base-Base interactions energy: -208.639 where: short stacking energy: -81.326 Base-Backbone interact. energy: 0.941 local terms energy: -75.498070 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 10.241 (S_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: 207 Temperature: 1.000000 Total energy: -266.416055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.416055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.958308 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.375 local terms energy: -95.747339 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 4.542 (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: 8 ===================================== Write number: 208 Temperature: 0.600000 Total energy: -384.219957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.219957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.695524 (E_RNA) where: Base-Base interactions energy: -278.893 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.395 local terms energy: -105.408009 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -31.251 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.644444 Total energy: -339.261112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.369679 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.309 local terms energy: -100.196813 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 0.688889 Total energy: -339.205426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.340506 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.659 local terms energy: -85.817634 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -11.993 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: 3 ===================================== Write number: 208 Temperature: 0.733333 Total energy: -299.151634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.151634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.015652 (E_RNA) where: Base-Base interactions energy: -206.573 where: short stacking energy: -76.518 Base-Backbone interact. energy: -2.415 local terms energy: -95.027894 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 4.864 (S_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: 208 Temperature: 0.777778 Total energy: -293.974940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.974940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.031610 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.094 local terms energy: -93.393243 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 0.822222 Total energy: -303.097664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.097664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.910259 (E_RNA) where: Base-Base interactions energy: -211.150 where: short stacking energy: -79.329 Base-Backbone interact. energy: 0.958 local terms energy: -94.776262 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 0.866667 Total energy: -285.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.620755 (E_RNA) where: Base-Base interactions energy: -199.675 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.633 local terms energy: -88.650789 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 0.911111 Total energy: -270.531346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.531346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.228880 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -69.564 Base-Backbone interact. energy: -0.401 local terms energy: -85.315791 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 4.698 (S_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: 208 Temperature: 0.955556 Total energy: -266.865772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.865772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.446016 (E_RNA) where: Base-Base interactions energy: -200.234 where: short stacking energy: -82.669 Base-Backbone interact. energy: -1.025 local terms energy: -75.187214 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 9.580 (S_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: 1.000000 Total energy: -231.487721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.487721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.250548 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -62.820 Base-Backbone interact. energy: -1.067 local terms energy: -73.595006 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 3.763 (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: 8 ===================================== Write number: 209 Temperature: 0.600000 Total energy: -389.614825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.614825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.732174 (E_RNA) where: Base-Base interactions energy: -281.540 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.000 local terms energy: -108.556028 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.644444 Total energy: -337.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.731053 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.927 local terms energy: -85.904131 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -14.074 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: 209 Temperature: 0.688889 Total energy: -342.198015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.198015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.753940 (E_RNA) where: Base-Base interactions energy: -243.378 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.655 local terms energy: -101.643471 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 0.733333 Total energy: -296.538603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.538603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.646952 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.059 local terms energy: -98.299866 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 0.777778 Total energy: -306.139478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.139478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.275094 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.420 local terms energy: -97.627391 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 3.136 (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: 4 ===================================== Write number: 209 Temperature: 0.822222 Total energy: -312.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108006 (E_RNA) where: Base-Base interactions energy: -219.793 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.545 local terms energy: -93.770005 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 1.946 (S_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: 209 Temperature: 0.866667 Total energy: -271.770470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.770470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.702468 (E_RNA) where: Base-Base interactions energy: -194.207 where: short stacking energy: -73.719 Base-Backbone interact. energy: 0.639 local terms energy: -82.555422 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 0.911111 Total energy: -289.250353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.877178 (E_RNA) where: Base-Base interactions energy: -216.036 where: short stacking energy: -87.829 Base-Backbone interact. energy: 0.497 local terms energy: -81.338780 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 7.627 (S_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: 209 Temperature: 0.955556 Total energy: -255.645432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.645432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362042 (E_RNA) where: Base-Base interactions energy: -185.030 where: short stacking energy: -69.225 Base-Backbone interact. energy: -0.921 local terms energy: -75.411385 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 5.717 (S_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: 1.000000 Total energy: -248.672843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.672843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.354542 (E_RNA) where: Base-Base interactions energy: -171.654 where: short stacking energy: -67.581 Base-Backbone interact. energy: 0.300 local terms energy: -82.999644 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 5.682 (S_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: 210 Temperature: 0.600000 Total energy: -387.979780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.979780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.423596 (E_RNA) where: Base-Base interactions energy: -275.179 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.000 local terms energy: -113.243809 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -30.626 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.644444 Total energy: -337.970902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.970902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.027560 (E_RNA) where: Base-Base interactions energy: -244.747 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.626 local terms energy: -92.654075 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -13.070 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: 1 ===================================== Write number: 210 Temperature: 0.688889 Total energy: -311.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.143334 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.436 local terms energy: -99.527388 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 0.733333 Total energy: -337.898545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.089549 (E_RNA) where: Base-Base interactions energy: -246.122 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.459 local terms energy: -92.768631 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 0.777778 Total energy: -318.704683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.704683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.949635 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.077 local terms energy: -94.150026 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -19.139 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 0.822222 Total energy: -302.253590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.253590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.871048 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -84.846 Base-Backbone interact. energy: -1.201 local terms energy: -97.835806 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 0.866667 Total energy: -277.237772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.237772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.078946 (E_RNA) where: Base-Base interactions energy: -204.584 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.742 local terms energy: -78.752670 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 6.841 (S_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: 210 Temperature: 0.911111 Total energy: -270.399422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.399422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.536245 (E_RNA) where: Base-Base interactions energy: -191.252 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.376 local terms energy: -83.618517 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 0.955556 Total energy: -254.687320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.879270 (E_RNA) where: Base-Base interactions energy: -177.052 where: short stacking energy: -73.361 Base-Backbone interact. energy: -1.776 local terms energy: -82.051418 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 6.192 (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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -252.068486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.068486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.686701 (E_RNA) where: Base-Base interactions energy: -176.154 where: short stacking energy: -60.676 Base-Backbone interact. energy: -1.908 local terms energy: -79.624918 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 5.618 (S_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: 211 Temperature: 0.600000 Total energy: -384.437565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.437565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.545788 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.003 local terms energy: -112.906594 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -30.655 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: 211 Temperature: 0.644444 Total energy: -344.340984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.354840 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.561 local terms energy: -87.317493 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -12.643 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: 1 ===================================== Write number: 211 Temperature: 0.688889 Total energy: -315.308716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.308716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.049958 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -90.587 Base-Backbone interact. energy: -0.831 local terms energy: -105.026665 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 6.741 (S_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: 211 Temperature: 0.733333 Total energy: -340.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.007233 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.390 local terms energy: -98.423666 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 0.777778 Total energy: -316.655510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.655510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603836 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.694 local terms energy: -90.892905 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.948 (S_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: 211 Temperature: 0.822222 Total energy: -302.277924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.457893 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.516 local terms energy: -98.186246 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 0.866667 Total energy: -293.724976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.724976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.433861 (E_RNA) where: Base-Base interactions energy: -215.180 where: short stacking energy: -88.464 Base-Backbone interact. energy: -0.467 local terms energy: -84.787298 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -16.097 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 0.911111 Total energy: -268.065933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.065933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.017130 (E_RNA) where: Base-Base interactions energy: -190.161 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.301 local terms energy: -84.599621 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 0.955556 Total energy: -252.689782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677869 (E_RNA) where: Base-Base interactions energy: -179.208 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.130 local terms energy: -81.549795 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -258.141356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.141356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.204229 (E_RNA) where: Base-Base interactions energy: -178.956 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.506 local terms energy: -83.743087 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 5.063 (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: 212 Temperature: 0.600000 Total energy: -386.010300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.010300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052814 (E_RNA) where: Base-Base interactions energy: -277.043 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.006 local terms energy: -109.003844 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -30.622 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: 2 ===================================== Write number: 212 Temperature: 0.644444 Total energy: -338.756814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.863708 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.597 local terms energy: -88.287233 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -13.622 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: 9 ===================================== Write number: 212 Temperature: 0.688889 Total energy: -340.938977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.938977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.938977 (E_RNA) where: Base-Base interactions energy: -247.209 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.325 local terms energy: -93.775781 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 0.733333 Total energy: -306.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.524730 (E_RNA) where: Base-Base interactions energy: -214.431 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.873 local terms energy: -97.220773 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 6.217 (S_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: 212 Temperature: 0.777778 Total energy: -312.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.117158 (E_RNA) where: Base-Base interactions energy: -226.584 where: short stacking energy: -87.583 Base-Backbone interact. energy: 0.657 local terms energy: -90.189791 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 3.580 (S_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: 212 Temperature: 0.822222 Total energy: -302.945879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.945879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027369 (E_RNA) where: Base-Base interactions energy: -215.655 where: short stacking energy: -88.555 Base-Backbone interact. energy: -1.590 local terms energy: -90.097193 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 0.866667 Total energy: -291.751531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.751531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.728850 (E_RNA) where: Base-Base interactions energy: -214.297 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.729 local terms energy: -83.095638 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 0.911111 Total energy: -271.633643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.633643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257601 (E_RNA) where: Base-Base interactions energy: -200.615 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.305 local terms energy: -75.014304 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 0.955556 Total energy: -266.264811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908129 (E_RNA) where: Base-Base interactions energy: -181.900 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.336 local terms energy: -87.672589 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 3.643 (S_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: 212 Temperature: 1.000000 Total energy: -249.206492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.813739 (E_RNA) where: Base-Base interactions energy: -177.241 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.011 local terms energy: -76.561912 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 4.607 (S_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: 213 Temperature: 0.600000 Total energy: -387.227003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.227003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519665 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.002 local terms energy: -114.956221 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -31.731 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: 213 Temperature: 0.644444 Total energy: -341.453164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.453164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.504997 (E_RNA) where: Base-Base interactions energy: -249.721 where: short stacking energy: -93.473 Base-Backbone interact. energy: -1.157 local terms energy: -90.627225 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -14.456 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: 9 ===================================== Write number: 213 Temperature: 0.688889 Total energy: -341.305959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.305959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382884 (E_RNA) where: Base-Base interactions energy: -243.939 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.149 local terms energy: -98.046775 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 0.733333 Total energy: -325.257989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.257989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995565 (E_RNA) where: Base-Base interactions energy: -230.692 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.793 local terms energy: -96.510337 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 2.738 (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: 1 ===================================== Write number: 213 Temperature: 0.777778 Total energy: -302.922258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.922258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.872787 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -89.337 Base-Backbone interact. energy: -0.213 local terms energy: -103.808515 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 0.822222 Total energy: -289.744382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.744382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.686164 (E_RNA) where: Base-Base interactions energy: -211.752 where: short stacking energy: -86.670 Base-Backbone interact. energy: -1.100 local terms energy: -83.834216 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 6.942 (S_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: 213 Temperature: 0.866667 Total energy: -301.389629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.614489 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -81.045 Base-Backbone interact. energy: 1.357 local terms energy: -93.207083 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 3.225 (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: 7 ===================================== Write number: 213 Temperature: 0.911111 Total energy: -263.670801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.670801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295383 (E_RNA) where: Base-Base interactions energy: -182.706 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.058 local terms energy: -84.531023 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 3.625 (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: 6 ===================================== Write number: 213 Temperature: 0.955556 Total energy: -260.956539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.739651 (E_RNA) where: Base-Base interactions energy: -185.329 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.588 local terms energy: -79.128875 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 3.783 (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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -264.210570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.210570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.844759 (E_RNA) where: Base-Base interactions energy: -180.343 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.305 local terms energy: -92.197277 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 8.634 (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: 8 ===================================== Write number: 214 Temperature: 0.600000 Total energy: -385.531286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.531286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.687740 (E_RNA) where: Base-Base interactions energy: -276.482 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.248 local terms energy: -108.958374 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -30.826 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: 214 Temperature: 0.644444 Total energy: -343.439197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.439197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.448249 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -92.364 Base-Backbone interact. energy: -0.740 local terms energy: -93.623206 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -14.447 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: 214 Temperature: 0.688889 Total energy: -337.352535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.352535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.456733 (E_RNA) where: Base-Base interactions energy: -241.128 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.486 local terms energy: -96.082758 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 0.733333 Total energy: -324.289606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.288829 (E_RNA) where: Base-Base interactions energy: -229.907 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.376 local terms energy: -97.005826 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 2.999 (S_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: 214 Temperature: 0.777778 Total energy: -287.917314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.917314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.697529 (E_RNA) where: Base-Base interactions energy: -210.760 where: short stacking energy: -85.882 Base-Backbone interact. energy: -0.072 local terms energy: -84.631696 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 0.822222 Total energy: -294.881972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.881972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.046922 (E_RNA) where: Base-Base interactions energy: -206.356 where: short stacking energy: -83.318 Base-Backbone interact. energy: 0.026 local terms energy: -95.716433 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 7.165 (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: 3 ===================================== Write number: 214 Temperature: 0.866667 Total energy: -308.449199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.449199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.986415 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.786 local terms energy: -96.520600 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 0.911111 Total energy: -261.451896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.729222 (E_RNA) where: Base-Base interactions energy: -179.963 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.774 local terms energy: -85.991376 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 5.277 (S_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: 214 Temperature: 0.955556 Total energy: -259.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.660028 (E_RNA) where: Base-Base interactions energy: -183.403 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.201 local terms energy: -83.055371 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 6.731 (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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -258.793084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.793084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.572056 (E_RNA) where: Base-Base interactions energy: -179.149 where: short stacking energy: -68.901 Base-Backbone interact. energy: 1.597 local terms energy: -87.019483 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 5.779 (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: 8 ===================================== Write number: 215 Temperature: 0.600000 Total energy: -382.198248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.198248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.433292 (E_RNA) where: Base-Base interactions energy: -279.782 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.001 local terms energy: -102.696491 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.644444 Total energy: -337.530808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.530808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.659492 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -100.808 Base-Backbone interact. energy: -0.225 local terms energy: -91.488416 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 0.688889 Total energy: -342.144707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.144707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.170618 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.359 local terms energy: -89.462271 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -12.551 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: 4 ===================================== Write number: 215 Temperature: 0.733333 Total energy: -324.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256911 (E_RNA) where: Base-Base interactions energy: -229.807 where: short stacking energy: -91.073 Base-Backbone interact. energy: 0.064 local terms energy: -97.513705 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 2.414 (S_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: 215 Temperature: 0.777778 Total energy: -299.260494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.688205 (E_RNA) where: Base-Base interactions energy: -216.850 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.639 local terms energy: -89.721391 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 6.428 (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: 3 ===================================== Write number: 215 Temperature: 0.822222 Total energy: -305.563562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.563562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.755733 (E_RNA) where: Base-Base interactions energy: -214.644 where: short stacking energy: -81.839 Base-Backbone interact. energy: -1.371 local terms energy: -93.420941 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 0.866667 Total energy: -296.395894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.395894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.897060 (E_RNA) where: Base-Base interactions energy: -215.172 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.531 local terms energy: -87.193532 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 6.501 (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: 5 ===================================== Write number: 215 Temperature: 0.911111 Total energy: -266.412490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.412490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796839 (E_RNA) where: Base-Base interactions energy: -192.620 where: short stacking energy: -80.882 Base-Backbone interact. energy: -0.166 local terms energy: -79.011451 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 5.384 (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: 7 ===================================== Write number: 215 Temperature: 0.955556 Total energy: -261.404604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.404604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.398099 (E_RNA) where: Base-Base interactions energy: -182.528 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.617 local terms energy: -83.444649 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -272.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.562222 (E_RNA) where: Base-Base interactions energy: -187.928 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.196 local terms energy: -91.617196 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.600000 Total energy: -379.944130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.027713 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.010 local terms energy: -105.086771 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -29.586 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: 9 ===================================== Write number: 216 Temperature: 0.644444 Total energy: -337.456776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.456776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.523045 (E_RNA) where: Base-Base interactions energy: -243.732 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.400 local terms energy: -94.529449 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 0.688889 Total energy: -322.603144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.603144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.973854 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -93.479 Base-Backbone interact. energy: 0.742 local terms energy: -95.087096 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 3.371 (S_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: 216 Temperature: 0.733333 Total energy: -334.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.449048 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.548 local terms energy: -91.373262 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -14.521 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 0.777778 Total energy: -293.240334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.018387 (E_RNA) where: Base-Base interactions energy: -214.862 where: short stacking energy: -86.866 Base-Backbone interact. energy: -0.973 local terms energy: -86.167359 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 0.822222 Total energy: -292.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480435 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.635 local terms energy: -84.886492 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 0.866667 Total energy: -283.928390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.556814 (E_RNA) where: Base-Base interactions energy: -204.510 where: short stacking energy: -78.583 Base-Backbone interact. energy: 0.302 local terms energy: -86.348994 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 6.628 (S_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: 216 Temperature: 0.911111 Total energy: -264.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.029808 (E_RNA) where: Base-Base interactions energy: -179.512 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.441 local terms energy: -92.076823 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 7.951 (S_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: 216 Temperature: 0.955556 Total energy: -266.375373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.375373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.262739 (E_RNA) where: Base-Base interactions energy: -190.256 where: short stacking energy: -79.927 Base-Backbone interact. energy: 0.711 local terms energy: -83.718014 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 6.887 (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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -254.138810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.138810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.631363 (E_RNA) where: Base-Base interactions energy: -170.725 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.361 local terms energy: -88.620380 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.600000 Total energy: -381.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024930 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.002 local terms energy: -105.301966 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 1.024 (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: 4 ===================================== Write number: 217 Temperature: 0.644444 Total energy: -323.511089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155141 (E_RNA) where: Base-Base interactions energy: -232.786 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.529 local terms energy: -92.873417 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 0.688889 Total energy: -340.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.328411 (E_RNA) where: Base-Base interactions energy: -246.097 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.073 local terms energy: -95.319575 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 0.733333 Total energy: -336.120365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.297604 (E_RNA) where: Base-Base interactions energy: -247.269 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.765 local terms energy: -88.262816 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -11.900 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 0.777778 Total energy: -286.511101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.511101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.452745 (E_RNA) where: Base-Base interactions energy: -210.715 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.362 local terms energy: -84.376053 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 8.942 (S_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: 217 Temperature: 0.822222 Total energy: -291.792245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.792245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.471768 (E_RNA) where: Base-Base interactions energy: -201.227 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.365 local terms energy: -95.247049 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 0.866667 Total energy: -288.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.684919 (E_RNA) where: Base-Base interactions energy: -200.168 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.322 local terms energy: -95.472369 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 0.911111 Total energy: -270.795121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.795121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158055 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.703 local terms energy: -88.726971 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 0.955556 Total energy: -254.683132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.683132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.012663 (E_RNA) where: Base-Base interactions energy: -174.407 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.130 local terms energy: -85.475888 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 5.330 (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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -253.999813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.999813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.651215 (E_RNA) where: Base-Base interactions energy: -168.725 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.331 local terms energy: -89.595754 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 4.651 (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: 8 ===================================== Write number: 218 Temperature: 0.600000 Total energy: -386.002903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.487075 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -122.192 Base-Backbone interact. energy: -0.002 local terms energy: -110.899420 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -29.558 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: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.644444 Total energy: -333.118459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.118459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.715892 (E_RNA) where: Base-Base interactions energy: -235.037 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.955 local terms energy: -100.186794 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 0.688889 Total energy: -341.309880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.309880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.383136 (E_RNA) where: Base-Base interactions energy: -251.026 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.627 local terms energy: -89.730281 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -14.118 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: 9 ===================================== Write number: 218 Temperature: 0.733333 Total energy: -336.280535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.280535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547441 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.589 local terms energy: -94.823459 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.267 (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: 3 ===================================== Write number: 218 Temperature: 0.777778 Total energy: -301.104608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.104608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.743764 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.793 local terms energy: -99.422303 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 0.822222 Total energy: -281.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.186710 (E_RNA) where: Base-Base interactions energy: -213.704 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.378 local terms energy: -75.104635 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 7.393 (S_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: 218 Temperature: 0.866667 Total energy: -280.168380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.514767 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.124 local terms energy: -90.399856 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 0.911111 Total energy: -267.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.480131 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -82.906 Base-Backbone interact. energy: -1.095 local terms energy: -79.758965 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -15.719 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 0.955556 Total energy: -256.894271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.894271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.804599 (E_RNA) where: Base-Base interactions energy: -181.305 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.300 local terms energy: -81.228454 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -254.796423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.047961 (E_RNA) where: Base-Base interactions energy: -172.915 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.287 local terms energy: -90.845912 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 9.252 (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: 8 ===================================== Write number: 219 Temperature: 0.600000 Total energy: -384.249503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.249503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613436 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.003 local terms energy: -111.452957 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -30.470 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.644444 Total energy: -340.776738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.776738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.259851 (E_RNA) where: Base-Base interactions energy: -250.582 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.808 local terms energy: -89.869229 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -14.043 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 0.688889 Total energy: -332.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.196629 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.242 local terms energy: -95.953786 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 0.733333 Total energy: -339.697897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.731473 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.385 local terms energy: -98.854519 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 0.777778 Total energy: -307.339261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.339261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.906906 (E_RNA) where: Base-Base interactions energy: -204.612 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.160 local terms energy: -104.902916 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 0.822222 Total energy: -296.538134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.538134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.163377 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.060 local terms energy: -88.830102 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 0.866667 Total energy: -277.350501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.350501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.023638 (E_RNA) where: Base-Base interactions energy: -210.837 where: short stacking energy: -78.263 Base-Backbone interact. energy: 1.068 local terms energy: -74.932746 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 0.911111 Total energy: -267.585270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.585270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.194392 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -74.137 Base-Backbone interact. energy: -1.893 local terms energy: -80.689355 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 5.609 (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: 6 ===================================== Write number: 219 Temperature: 0.955556 Total energy: -266.289387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.289387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.191010 (E_RNA) where: Base-Base interactions energy: -190.615 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.605 local terms energy: -83.148553 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -247.644668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.708819 (E_RNA) where: Base-Base interactions energy: -179.239 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.313 local terms energy: -77.215091 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.600000 Total energy: -392.017307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.017307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.913929 (E_RNA) where: Base-Base interactions energy: -276.396 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.339 local terms energy: -116.178622 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -31.525 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.644444 Total energy: -341.930023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.969486 (E_RNA) where: Base-Base interactions energy: -250.670 where: short stacking energy: -90.938 Base-Backbone interact. energy: -0.520 local terms energy: -90.780137 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -14.380 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: 220 Temperature: 0.688889 Total energy: -337.314360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.314360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620239 (E_RNA) where: Base-Base interactions energy: -237.312 where: short stacking energy: -98.522 Base-Backbone interact. energy: -0.342 local terms energy: -100.461229 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.306 (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: 4 ===================================== Write number: 220 Temperature: 0.733333 Total energy: -326.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.290057 (E_RNA) where: Base-Base interactions energy: -236.338 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.367 local terms energy: -91.585027 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -16.144 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: 1 ===================================== Write number: 220 Temperature: 0.777778 Total energy: -290.235395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.235395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.192014 (E_RNA) where: Base-Base interactions energy: -205.864 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.800 local terms energy: -89.675017 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 0.822222 Total energy: -302.496521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.496521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.161477 (E_RNA) where: Base-Base interactions energy: -210.630 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.741 local terms energy: -92.790225 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.689 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: 7, replica: 7 ===================================== Write number: 220 Temperature: 0.866667 Total energy: -269.705553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.626704 (E_RNA) where: Base-Base interactions energy: -188.345 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.578 local terms energy: -86.917701 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 0.911111 Total energy: -281.514727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.514727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435889 (E_RNA) where: Base-Base interactions energy: -215.309 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.796 local terms energy: -73.300847 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 0.955556 Total energy: -259.599078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.964572 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.168 local terms energy: -79.846709 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -274.423829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.423829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.400139 (E_RNA) where: Base-Base interactions energy: -203.977 where: short stacking energy: -89.257 Base-Backbone interact. energy: -0.209 local terms energy: -75.214152 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -17.704 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.600000 Total energy: -389.041177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.163801 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.291 local terms energy: -115.566264 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 1.123 (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: 2 ===================================== Write number: 221 Temperature: 0.644444 Total energy: -344.185746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.185746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.205374 (E_RNA) where: Base-Base interactions energy: -251.346 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.858 local terms energy: -92.001749 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -13.965 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: 9 ===================================== Write number: 221 Temperature: 0.688889 Total energy: -340.804321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.804321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.946978 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -100.599 Base-Backbone interact. energy: -0.506 local terms energy: -97.065905 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 0.733333 Total energy: -318.419100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.419100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.941873 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.399 local terms energy: -93.209446 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 2.523 (S_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: 221 Temperature: 0.777778 Total energy: -293.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.562725 (E_RNA) where: Base-Base interactions energy: -204.821 where: short stacking energy: -82.598 Base-Backbone interact. energy: -0.282 local terms energy: -94.514523 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 0.822222 Total energy: -301.388313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.388313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685247 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.573 local terms energy: -96.530642 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 0.866667 Total energy: -278.047747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.047747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.110363 (E_RNA) where: Base-Base interactions energy: -200.604 where: short stacking energy: -82.284 Base-Backbone interact. energy: -0.388 local terms energy: -83.251629 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 0.911111 Total energy: -282.625461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.625461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814653 (E_RNA) where: Base-Base interactions energy: -218.434 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.039 local terms energy: -73.211612 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 0.955556 Total energy: -258.954684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.954684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.297822 (E_RNA) where: Base-Base interactions energy: -185.492 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.075 local terms energy: -78.730680 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 5.343 (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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -266.922033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.922033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.153184 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.213 local terms energy: -80.564585 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 7.231 (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: 8 ===================================== Write number: 222 Temperature: 0.600000 Total energy: -384.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075900 (E_RNA) where: Base-Base interactions energy: -274.724 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.000 local terms energy: -110.351583 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.586 (S_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: 222 Temperature: 0.644444 Total energy: -344.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000224 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.759 local terms energy: -93.007376 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -14.943 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: 9 ===================================== Write number: 222 Temperature: 0.688889 Total energy: -343.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.832792 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.639 local terms energy: -103.684291 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 0.733333 Total energy: -314.133828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.133828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.393236 (E_RNA) where: Base-Base interactions energy: -230.606 where: short stacking energy: -88.101 Base-Backbone interact. energy: 3.469 local terms energy: -89.256479 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 2.259 (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: 3 ===================================== Write number: 222 Temperature: 0.777778 Total energy: -305.209092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.183004 (E_RNA) where: Base-Base interactions energy: -206.578 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.213 local terms energy: -99.660215 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 0.822222 Total energy: -287.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.357367 (E_RNA) where: Base-Base interactions energy: -203.942 where: short stacking energy: -78.351 Base-Backbone interact. energy: -0.504 local terms energy: -90.221410 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 0.866667 Total energy: -270.034009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.034009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.663069 (E_RNA) where: Base-Base interactions energy: -185.883 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.256 local terms energy: -90.729034 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 0.911111 Total energy: -283.795751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.795751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.383662 (E_RNA) where: Base-Base interactions energy: -208.570 where: short stacking energy: -82.174 Base-Backbone interact. energy: 0.101 local terms energy: -81.914525 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 6.588 (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: 6 ===================================== Write number: 222 Temperature: 0.955556 Total energy: -262.520503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.741804 (E_RNA) where: Base-Base interactions energy: -190.532 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.289 local terms energy: -80.332481 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -269.645842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.645842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.965472 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -87.875 Base-Backbone interact. energy: 0.083 local terms energy: -86.535055 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 5.320 (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: 8 ===================================== Write number: 223 Temperature: 0.600000 Total energy: -384.086001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.086001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.476390 (E_RNA) where: Base-Base interactions energy: -270.733 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.001 local terms energy: -113.742629 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -32.204 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: 9 ===================================== Write number: 223 Temperature: 0.644444 Total energy: -347.810507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.810507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.897257 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -107.903 Base-Backbone interact. energy: -0.754 local terms energy: -98.481602 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 0.688889 Total energy: -339.895671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.895671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954867 (E_RNA) where: Base-Base interactions energy: -244.390 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.570 local terms energy: -94.995056 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -14.781 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: 3 ===================================== Write number: 223 Temperature: 0.733333 Total energy: -315.055148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.055148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.841613 (E_RNA) where: Base-Base interactions energy: -220.345 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.522 local terms energy: -95.160474 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.786 (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: 4 ===================================== Write number: 223 Temperature: 0.777778 Total energy: -309.649286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.649286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.113421 (E_RNA) where: Base-Base interactions energy: -218.700 where: short stacking energy: -83.200 Base-Backbone interact. energy: -1.690 local terms energy: -91.722850 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 2.464 (S_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: 223 Temperature: 0.822222 Total energy: -268.657870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.657870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.715949 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.270 local terms energy: -83.087954 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -17.586 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 0.866667 Total energy: -276.009100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.009100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.198719 (E_RNA) where: Base-Base interactions energy: -194.140 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.438 local terms energy: -89.044659 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 0.911111 Total energy: -280.070702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.412170 (E_RNA) where: Base-Base interactions energy: -214.020 where: short stacking energy: -81.877 Base-Backbone interact. energy: 1.228 local terms energy: -74.631015 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 0.955556 Total energy: -242.893631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.714762 (E_RNA) where: Base-Base interactions energy: -180.733 where: short stacking energy: -73.272 Base-Backbone interact. energy: -0.882 local terms energy: -69.312052 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -279.996366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.996366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.346772 (E_RNA) where: Base-Base interactions energy: -200.341 where: short stacking energy: -86.923 Base-Backbone interact. energy: -0.569 local terms energy: -84.938570 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.600000 Total energy: -386.986328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.986328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272523 (E_RNA) where: Base-Base interactions energy: -278.154 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.239 local terms energy: -108.879411 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -29.643 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: 9 ===================================== Write number: 224 Temperature: 0.644444 Total energy: -343.042710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.042710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.079760 (E_RNA) where: Base-Base interactions energy: -249.902 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.470 local terms energy: -97.178125 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 0.688889 Total energy: -338.891813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.891813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.189628 (E_RNA) where: Base-Base interactions energy: -248.822 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.991 local terms energy: -89.377247 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -14.327 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: 4, replica: 3 ===================================== Write number: 224 Temperature: 0.733333 Total energy: -305.377007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.377007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.011298 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.515 local terms energy: -90.617555 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 0.777778 Total energy: -306.692145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.692145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.416543 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.371 local terms energy: -88.805558 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 2.724 (S_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: 224 Temperature: 0.822222 Total energy: -280.122900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.122900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756234 (E_RNA) where: Base-Base interactions energy: -201.635 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.122 local terms energy: -82.999217 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 4.633 (S_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: 224 Temperature: 0.866667 Total energy: -266.197073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.197073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.602656 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.577 local terms energy: -82.821946 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 6.406 (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: 224 Temperature: 0.911111 Total energy: -285.217773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.717434 (E_RNA) where: Base-Base interactions energy: -208.957 where: short stacking energy: -77.037 Base-Backbone interact. energy: 0.066 local terms energy: -82.826968 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 6.500 (S_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: 0.955556 Total energy: -286.504156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.904808 (E_RNA) where: Base-Base interactions energy: -192.249 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.674 local terms energy: -99.982112 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -22.060 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: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -242.115983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.115983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.177020 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -71.251 Base-Backbone interact. energy: -1.362 local terms energy: -79.303894 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.600000 Total energy: -385.575086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.440955 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.413 local terms energy: -113.438819 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.866 (S_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: 225 Temperature: 0.644444 Total energy: -339.987077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.987077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.072920 (E_RNA) where: Base-Base interactions energy: -249.033 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.399 local terms energy: -92.791561 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 0.688889 Total energy: -344.987866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.987866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.061939 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -93.584 Base-Backbone interact. energy: -1.260 local terms energy: -93.734113 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -14.773 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: 225 Temperature: 0.733333 Total energy: -311.776744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.776744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.699495 (E_RNA) where: Base-Base interactions energy: -225.702 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.363 local terms energy: -87.634192 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 1.923 (S_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: 225 Temperature: 0.777778 Total energy: -307.082484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.082484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.260233 (E_RNA) where: Base-Base interactions energy: -211.138 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.570 local terms energy: -96.551417 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -19.800 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: 6, replica: 7 ===================================== Write number: 225 Temperature: 0.822222 Total energy: -291.503398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.503398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.923160 (E_RNA) where: Base-Base interactions energy: -203.641 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.369 local terms energy: -93.971796 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 0.866667 Total energy: -265.577775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.577775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.887899 (E_RNA) where: Base-Base interactions energy: -182.919 where: short stacking energy: -70.749 Base-Backbone interact. energy: -1.132 local terms energy: -86.836207 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 5.310 (S_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: 225 Temperature: 0.911111 Total energy: -277.035349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.944412 (E_RNA) where: Base-Base interactions energy: -191.233 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.515 local terms energy: -93.336215 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 0.955556 Total energy: -279.263537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.263537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.099270 (E_RNA) where: Base-Base interactions energy: -208.286 where: short stacking energy: -82.703 Base-Backbone interact. energy: -0.429 local terms energy: -77.384273 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -15.796 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -242.189580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.189580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.548377 (E_RNA) where: Base-Base interactions energy: -175.772 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.501 local terms energy: -78.497879 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.600000 Total energy: -387.077780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.650448 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.003 local terms energy: -111.272887 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -32.107 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.644444 Total energy: -343.249267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.249267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487735 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.480 local terms energy: -98.431066 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 0.688889 Total energy: -346.055890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.055890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.209911 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.410 local terms energy: -94.787278 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -13.410 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: 4 ===================================== Write number: 226 Temperature: 0.733333 Total energy: -313.252205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.252205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.574923 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.563 local terms energy: -93.685371 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 2.323 (S_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: 226 Temperature: 0.777778 Total energy: -310.210464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.702876 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.794 local terms energy: -99.192449 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -25.447 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: 6, replica: 7 ===================================== Write number: 226 Temperature: 0.822222 Total energy: -285.521763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.521763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.690644 (E_RNA) where: Base-Base interactions energy: -206.580 where: short stacking energy: -84.401 Base-Backbone interact. energy: 0.294 local terms energy: -89.782611 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 0.866667 Total energy: -275.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.162309 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.282 local terms energy: -87.878660 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 6.791 (S_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: 226 Temperature: 0.911111 Total energy: -272.138670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.138670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397730 (E_RNA) where: Base-Base interactions energy: -183.106 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.486 local terms energy: -95.980311 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 0.955556 Total energy: -275.192112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.405672 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.616 local terms energy: -73.344347 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -250.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.439321 (E_RNA) where: Base-Base interactions energy: -175.634 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.655 local terms energy: -79.151040 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 4.957 (S_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: 227 Temperature: 0.600000 Total energy: -391.229437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.982187 (E_RNA) where: Base-Base interactions energy: -276.749 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.333 local terms energy: -114.899676 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.753 (S_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: 227 Temperature: 0.644444 Total energy: -346.930035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.930035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.947378 (E_RNA) where: Base-Base interactions energy: -254.661 where: short stacking energy: -95.203 Base-Backbone interact. energy: -1.115 local terms energy: -91.170883 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -14.517 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: 227 Temperature: 0.688889 Total energy: -340.845088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.845088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.024185 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.910 local terms energy: -97.792917 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 0.733333 Total energy: -318.396937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.427825 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.479 local terms energy: -99.716532 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 0.777778 Total energy: -313.660364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397550 (E_RNA) where: Base-Base interactions energy: -220.636 where: short stacking energy: -84.054 Base-Backbone interact. energy: -0.783 local terms energy: -94.978490 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 2.737 (S_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: 227 Temperature: 0.822222 Total energy: -277.658342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.658342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.284580 (E_RNA) where: Base-Base interactions energy: -188.096 where: short stacking energy: -82.238 Base-Backbone interact. energy: -1.451 local terms energy: -97.881056 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 0.866667 Total energy: -267.784732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.784732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.440421 (E_RNA) where: Base-Base interactions energy: -191.713 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.399 local terms energy: -83.328264 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 7.656 (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: 227 Temperature: 0.911111 Total energy: -299.104600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.104600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.595937 (E_RNA) where: Base-Base interactions energy: -217.498 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.925 local terms energy: -87.173005 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -17.531 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 0.955556 Total energy: -273.885963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.885963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492174 (E_RNA) where: Base-Base interactions energy: -192.932 where: short stacking energy: -72.756 Base-Backbone interact. energy: -0.192 local terms energy: -86.368325 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 5.606 (S_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: 227 Temperature: 1.000000 Total energy: -237.448823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.448823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.190678 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -62.970 Base-Backbone interact. energy: 0.688 local terms energy: -76.633777 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 6.742 (S_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: 228 Temperature: 0.600000 Total energy: -386.900256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.900256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.306710 (E_RNA) where: Base-Base interactions energy: -275.208 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.041 local terms energy: -112.057417 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -31.710 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: 2 ===================================== Write number: 228 Temperature: 0.644444 Total energy: -344.672999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.672999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704230 (E_RNA) where: Base-Base interactions energy: -249.623 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.553 local terms energy: -94.528811 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -14.313 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: 9 ===================================== Write number: 228 Temperature: 0.688889 Total energy: -337.831501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.831501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.962156 (E_RNA) where: Base-Base interactions energy: -239.999 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.703 local terms energy: -98.107057 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.131 (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: 3 ===================================== Write number: 228 Temperature: 0.733333 Total energy: -319.899644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.899644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163201 (E_RNA) where: Base-Base interactions energy: -216.727 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.421 local terms energy: -104.053739 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 0.777778 Total energy: -308.584019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.584019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.378844 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.632 local terms energy: -88.795901 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 2.795 (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: 7 ===================================== Write number: 228 Temperature: 0.822222 Total energy: -279.880687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.880687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662331 (E_RNA) where: Base-Base interactions energy: -201.029 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.646 local terms energy: -87.546994 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 0.866667 Total energy: -301.552660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.552660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.346233 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -87.734 Base-Backbone interact. energy: 0.138 local terms energy: -83.517009 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 0.911111 Total energy: -277.317966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.317966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.384114 (E_RNA) where: Base-Base interactions energy: -191.821 where: short stacking energy: -92.125 Base-Backbone interact. energy: 0.499 local terms energy: -93.061205 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 7.066 (S_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: 228 Temperature: 0.955556 Total energy: -277.875541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.875541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.148917 (E_RNA) where: Base-Base interactions energy: -196.594 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.161 local terms energy: -87.603503 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -257.854675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.854675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.309786 (E_RNA) where: Base-Base interactions energy: -177.910 where: short stacking energy: -68.064 Base-Backbone interact. energy: -1.332 local terms energy: -85.326236 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 6.455 (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: 8 ===================================== Write number: 229 Temperature: 0.600000 Total energy: -384.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.607238 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.000 local terms energy: -115.379590 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.617 (S_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: 229 Temperature: 0.644444 Total energy: -341.982338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.982338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.062069 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.214 local terms energy: -97.695768 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 0.688889 Total energy: -346.803148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.803148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.803148 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.857 local terms energy: -94.542670 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -14.826 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: 229 Temperature: 0.733333 Total energy: -316.996933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.996933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540858 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.441 local terms energy: -94.866870 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 2.544 (S_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: 229 Temperature: 0.777778 Total energy: -307.531790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.531790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.453861 (E_RNA) where: Base-Base interactions energy: -218.371 where: short stacking energy: -91.547 Base-Backbone interact. energy: -1.318 local terms energy: -88.843688 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 0.822222 Total energy: -298.233184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.233184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.312020 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -85.597 Base-Backbone interact. energy: -1.457 local terms energy: -86.387300 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 0.866667 Total energy: -269.999587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.999587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.550179 (E_RNA) where: Base-Base interactions energy: -185.118 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.497 local terms energy: -90.796022 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 0.911111 Total energy: -271.200981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.200981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.777781 (E_RNA) where: Base-Base interactions energy: -187.605 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.201 local terms energy: -90.971759 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -22.008 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 0.955556 Total energy: -276.980123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.980123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.319664 (E_RNA) where: Base-Base interactions energy: -189.605 where: short stacking energy: -72.372 Base-Backbone interact. energy: -1.084 local terms energy: -91.816876 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -257.104514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.104514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.911779 (E_RNA) where: Base-Base interactions energy: -180.095 where: short stacking energy: -75.164 Base-Backbone interact. energy: -1.343 local terms energy: -81.474302 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -21.236 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.600000 Total energy: -380.743028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.743028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207408 (E_RNA) where: Base-Base interactions energy: -273.079 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.051 local terms energy: -108.078200 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -30.976 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.644444 Total energy: -342.227944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.227944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.335546 (E_RNA) where: Base-Base interactions energy: -242.869 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.816 local terms energy: -99.848620 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 0.688889 Total energy: -344.145189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.167003 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -97.071 Base-Backbone interact. energy: -1.336 local terms energy: -88.635615 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -14.695 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: 4 ===================================== Write number: 230 Temperature: 0.733333 Total energy: -311.831390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.831390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.551864 (E_RNA) where: Base-Base interactions energy: -224.816 where: short stacking energy: -89.760 Base-Backbone interact. energy: -1.094 local terms energy: -88.641564 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 2.720 (S_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: 230 Temperature: 0.777778 Total energy: -301.638463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.638463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.547963 (E_RNA) where: Base-Base interactions energy: -212.683 where: short stacking energy: -85.895 Base-Backbone interact. energy: 0.102 local terms energy: -89.979659 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 0.822222 Total energy: -296.839996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.839996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.373167 (E_RNA) where: Base-Base interactions energy: -211.694 where: short stacking energy: -84.674 Base-Backbone interact. energy: -1.374 local terms energy: -90.490342 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 0.866667 Total energy: -278.568278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.527920 (E_RNA) where: Base-Base interactions energy: -194.257 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.218 local terms energy: -90.225315 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 5.960 (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: 5 ===================================== Write number: 230 Temperature: 0.911111 Total energy: -264.725975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.725975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.075132 (E_RNA) where: Base-Base interactions energy: -178.961 where: short stacking energy: -88.509 Base-Backbone interact. energy: -0.050 local terms energy: -93.064217 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 7.349 (S_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: 230 Temperature: 0.955556 Total energy: -260.221029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.245847 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -76.901 Base-Backbone interact. energy: -0.273 local terms energy: -81.609929 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 7.025 (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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -263.286561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.286561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.990288 (E_RNA) where: Base-Base interactions energy: -176.716 where: short stacking energy: -70.651 Base-Backbone interact. energy: -1.220 local terms energy: -93.178198 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.600000 Total energy: -382.054162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.054162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.293831 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.167 local terms energy: -114.188050 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -31.166 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.644444 Total energy: -349.524589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.524589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.536678 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.590 local terms energy: -100.733040 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 0.688889 Total energy: -348.959397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.959397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.101635 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.418 local terms energy: -94.002412 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -16.378 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: 231 Temperature: 0.733333 Total energy: -316.893033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.893033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.240622 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -93.313 Base-Backbone interact. energy: -1.084 local terms energy: -98.918170 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 1.348 (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: 4 ===================================== Write number: 231 Temperature: 0.777778 Total energy: -313.699098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.699098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.639185 (E_RNA) where: Base-Base interactions energy: -217.626 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.662 local terms energy: -97.350892 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 1.940 (S_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: 231 Temperature: 0.822222 Total energy: -294.534931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398497 (E_RNA) where: Base-Base interactions energy: -215.004 where: short stacking energy: -84.283 Base-Backbone interact. energy: -1.035 local terms energy: -86.378355 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 0.866667 Total energy: -270.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.558624 (E_RNA) where: Base-Base interactions energy: -187.500 where: short stacking energy: -81.952 Base-Backbone interact. energy: -0.601 local terms energy: -89.457172 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 7.124 (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: 231 Temperature: 0.911111 Total energy: -264.309511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.309511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.018887 (E_RNA) where: Base-Base interactions energy: -180.767 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.457 local terms energy: -90.795337 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -15.589 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 0.955556 Total energy: -261.728864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.728864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.559889 (E_RNA) where: Base-Base interactions energy: -184.366 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.565 local terms energy: -83.341617 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -250.599819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.599819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.681377 (E_RNA) where: Base-Base interactions energy: -183.370 where: short stacking energy: -73.096 Base-Backbone interact. energy: -0.310 local terms energy: -76.001203 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 9.082 (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: 8 ===================================== Write number: 232 Temperature: 0.600000 Total energy: -387.633860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.841032 (E_RNA) where: Base-Base interactions energy: -274.232 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.295 local terms energy: -113.314831 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -30.785 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: 9 ===================================== Write number: 232 Temperature: 0.644444 Total energy: -347.409939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.409939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.489935 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.758 local terms energy: -97.122444 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 0.688889 Total energy: -341.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.948837 (E_RNA) where: Base-Base interactions energy: -244.049 where: short stacking energy: -94.640 Base-Backbone interact. energy: -1.300 local terms energy: -96.599901 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -16.070 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: 3 ===================================== Write number: 232 Temperature: 0.733333 Total energy: -312.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.431746 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -88.536 Base-Backbone interact. energy: 0.376 local terms energy: -107.299196 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 1.457 (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: 10 ===================================== Write number: 232 Temperature: 0.777778 Total energy: -307.231820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.231820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.176815 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.440 local terms energy: -82.250562 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 0.822222 Total energy: -322.186915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.432160 (E_RNA) where: Base-Base interactions energy: -226.607 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.273 local terms energy: -97.552213 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 2.245 (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: 232 Temperature: 0.866667 Total energy: -267.847035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.847035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.875270 (E_RNA) where: Base-Base interactions energy: -182.795 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.694 local terms energy: -89.390105 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 5.028 (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: 7 ===================================== Write number: 232 Temperature: 0.911111 Total energy: -267.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.157791 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.546 local terms energy: -91.628058 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -17.667 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 0.955556 Total energy: -255.814889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.225736 (E_RNA) where: Base-Base interactions energy: -179.291 where: short stacking energy: -58.182 Base-Backbone interact. energy: -0.887 local terms energy: -82.048307 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 6.411 (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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -242.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.166434 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.218 local terms energy: -75.141316 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.600000 Total energy: -381.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.913927 (E_RNA) where: Base-Base interactions energy: -272.718 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.002 local terms energy: -109.194446 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -31.044 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: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.644444 Total energy: -345.109323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.109323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.228803 (E_RNA) where: Base-Base interactions energy: -247.217 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.628 local terms energy: -97.703413 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 0.688889 Total energy: -334.540682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.540682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.683116 (E_RNA) where: Base-Base interactions energy: -244.456 where: short stacking energy: -93.444 Base-Backbone interact. energy: 0.004 local terms energy: -90.231719 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -15.633 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: 10 ===================================== Write number: 233 Temperature: 0.733333 Total energy: -299.571220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.571220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.465673 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -91.152 Base-Backbone interact. energy: -1.449 local terms energy: -80.032696 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 0.777778 Total energy: -309.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.254031 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -93.673 Base-Backbone interact. energy: -1.972 local terms energy: -94.137486 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 1.585 (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: 5 ===================================== Write number: 233 Temperature: 0.822222 Total energy: -271.140910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.140910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481706 (E_RNA) where: Base-Base interactions energy: -183.484 where: short stacking energy: -84.229 Base-Backbone interact. energy: 0.710 local terms energy: -91.964862 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 0.866667 Total energy: -304.273576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.273576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.424495 (E_RNA) where: Base-Base interactions energy: -215.486 where: short stacking energy: -87.145 Base-Backbone interact. energy: -1.264 local terms energy: -88.674152 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 1.151 (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: 1 ===================================== Write number: 233 Temperature: 0.911111 Total energy: -265.827379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.827379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.597613 (E_RNA) where: Base-Base interactions energy: -177.572 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.764 local terms energy: -95.666468 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 0.955556 Total energy: -261.490968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.490968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.410068 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -77.998 Base-Backbone interact. energy: -1.996 local terms energy: -82.174722 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 6.919 (S_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: 233 Temperature: 1.000000 Total energy: -238.168012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.168012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.394881 (E_RNA) where: Base-Base interactions energy: -176.195 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.877 local terms energy: -67.323010 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -14.325 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: 8 ===================================== Write number: 234 Temperature: 0.600000 Total energy: -387.226655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.226655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.369757 (E_RNA) where: Base-Base interactions energy: -274.339 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.238 local terms energy: -112.792449 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -30.261 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: 9 ===================================== Write number: 234 Temperature: 0.644444 Total energy: -334.127585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.127585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.217213 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.326 local terms energy: -93.701681 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 0.688889 Total energy: -350.122532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.122532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.141208 (E_RNA) where: Base-Base interactions energy: -249.799 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.958 local terms energy: -99.384151 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -16.326 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: 10 ===================================== Write number: 234 Temperature: 0.733333 Total energy: -310.890674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.257472 (E_RNA) where: Base-Base interactions energy: -233.562 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.620 local terms energy: -83.583390 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 0.777778 Total energy: -274.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.334722 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.331 local terms energy: -90.430882 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 0.822222 Total energy: -308.174678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.174678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.489906 (E_RNA) where: Base-Base interactions energy: -220.144 where: short stacking energy: -91.484 Base-Backbone interact. energy: 1.213 local terms energy: -91.586846 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 0.866667 Total energy: -261.981523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.981523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.832626 (E_RNA) where: Base-Base interactions energy: -187.028 where: short stacking energy: -75.061 Base-Backbone interact. energy: -0.895 local terms energy: -81.910195 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 7.851 (S_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: 234 Temperature: 0.911111 Total energy: -297.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.638513 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -88.589 Base-Backbone interact. energy: -0.289 local terms energy: -83.639938 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 2.219 (S_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: 234 Temperature: 0.955556 Total energy: -233.294140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.294140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.109242 (E_RNA) where: Base-Base interactions energy: -163.471 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.373 local terms energy: -73.871139 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -261.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.973722 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.259 local terms energy: -86.554017 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 7.007 (S_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: 235 Temperature: 0.600000 Total energy: -387.579390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.579390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057598 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.001 local terms energy: -120.047471 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -31.526 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.644444 Total energy: -346.736371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.736371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928163 (E_RNA) where: Base-Base interactions energy: -251.367 where: short stacking energy: -96.873 Base-Backbone interact. energy: -1.347 local terms energy: -94.215043 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -16.343 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: 0.688889 Total energy: -345.066764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.066764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.075031 (E_RNA) where: Base-Base interactions energy: -248.360 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.403 local terms energy: -96.850699 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 0.733333 Total energy: -308.996766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.996766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.985198 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.588 local terms energy: -87.412966 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 0.777778 Total energy: -267.528371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.528371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.048440 (E_RNA) where: Base-Base interactions energy: -189.767 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.750 local terms energy: -84.549574 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 0.822222 Total energy: -280.552306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.552306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.672066 (E_RNA) where: Base-Base interactions energy: -188.796 where: short stacking energy: -69.250 Base-Backbone interact. energy: -0.732 local terms energy: -98.143941 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 7.120 (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: 3 ===================================== Write number: 235 Temperature: 0.866667 Total energy: -301.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.034245 (E_RNA) where: Base-Base interactions energy: -216.065 where: short stacking energy: -92.786 Base-Backbone interact. energy: -0.639 local terms energy: -87.058927 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 0.911111 Total energy: -300.233879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.233879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.765778 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -81.130 Base-Backbone interact. energy: 0.662 local terms energy: -85.963603 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.532 (S_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: 235 Temperature: 0.955556 Total energy: -228.312158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.931740 (E_RNA) where: Base-Base interactions energy: -159.737 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.280 local terms energy: -71.013118 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -268.153299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.153299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.672049 (E_RNA) where: Base-Base interactions energy: -178.604 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.021 local terms energy: -97.046297 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 7.519 (S_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: 236 Temperature: 0.600000 Total energy: -380.785836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.785836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895931 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.001 local terms energy: -107.855434 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -29.308 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: 236 Temperature: 0.644444 Total energy: -348.199904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.435246 (E_RNA) where: Base-Base interactions energy: -254.182 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.067 local terms energy: -94.186089 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -16.059 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: 9 ===================================== Write number: 236 Temperature: 0.688889 Total energy: -340.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.175097 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.702 local terms energy: -99.664442 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -18.633 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: 10 ===================================== Write number: 236 Temperature: 0.733333 Total energy: -311.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.197694 (E_RNA) where: Base-Base interactions energy: -232.169 where: short stacking energy: -90.598 Base-Backbone interact. energy: -1.124 local terms energy: -86.345559 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 0.777778 Total energy: -278.497739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.497739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.409522 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -74.648 Base-Backbone interact. energy: -0.602 local terms energy: -90.767428 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 7.912 (S_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: 236 Temperature: 0.822222 Total energy: -265.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567453 (E_RNA) where: Base-Base interactions energy: -183.148 where: short stacking energy: -77.796 Base-Backbone interact. energy: 1.405 local terms energy: -87.901661 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 0.866667 Total energy: -288.816426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.816426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615726 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.394 local terms energy: -91.887711 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 0.911111 Total energy: -292.433981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.433981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914656 (E_RNA) where: Base-Base interactions energy: -215.954 where: short stacking energy: -80.790 Base-Backbone interact. energy: -0.266 local terms energy: -76.695125 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -18.733 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 0.955556 Total energy: -260.866805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.866805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.600584 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.512 local terms energy: -84.961587 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.011 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -222.585116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.585116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096837 (E_RNA) where: Base-Base interactions energy: -148.596 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.517 local terms energy: -76.453347 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 2.512 (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: 8 ===================================== Write number: 237 Temperature: 0.600000 Total energy: -382.286599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.286599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.747476 (E_RNA) where: Base-Base interactions energy: -271.121 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.165 local terms energy: -112.461766 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 1.461 (S_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: 237 Temperature: 0.644444 Total energy: -341.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475955 (E_RNA) where: Base-Base interactions energy: -242.924 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.834 local terms energy: -97.718497 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -19.019 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: 237 Temperature: 0.688889 Total energy: -336.448201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.622067 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.613 local terms energy: -87.162084 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -15.201 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: 10 ===================================== Write number: 237 Temperature: 0.733333 Total energy: -314.842451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.842451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.798440 (E_RNA) where: Base-Base interactions energy: -231.371 where: short stacking energy: -88.955 Base-Backbone interact. energy: -1.162 local terms energy: -90.825767 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 6.956 (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: 1 ===================================== Write number: 237 Temperature: 0.777778 Total energy: -280.365924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.365924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.692498 (E_RNA) where: Base-Base interactions energy: -190.131 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.661 local terms energy: -96.900330 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -14.793 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 0.822222 Total energy: -294.409399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.409399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.303822 (E_RNA) where: Base-Base interactions energy: -210.463 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.834 local terms energy: -85.006938 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 1.894 (S_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: 237 Temperature: 0.866667 Total energy: -265.811293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.811293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.029322 (E_RNA) where: Base-Base interactions energy: -188.643 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.210 local terms energy: -82.812054 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 0.911111 Total energy: -282.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.212758 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.234 local terms energy: -80.009470 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 1.998 (S_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: 237 Temperature: 0.955556 Total energy: -252.599509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.599509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001766 (E_RNA) where: Base-Base interactions energy: -184.839 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.059 local terms energy: -75.103808 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 7.402 (S_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: 237 Temperature: 1.000000 Total energy: -226.107580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.107580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.498241 (E_RNA) where: Base-Base interactions energy: -163.280 where: short stacking energy: -58.446 Base-Backbone interact. energy: -0.268 local terms energy: -69.398215 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.600000 Total energy: -384.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.841737 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.041 local terms energy: -111.219331 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.934 (S_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: 238 Temperature: 0.644444 Total energy: -341.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963975 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.518 local terms energy: -98.188914 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 0.688889 Total energy: -343.909115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.909115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.998386 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.754 local terms energy: -92.270785 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -15.366 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: 238 Temperature: 0.733333 Total energy: -309.376478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.376478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.677362 (E_RNA) where: Base-Base interactions energy: -223.262 where: short stacking energy: -86.057 Base-Backbone interact. energy: -1.070 local terms energy: -91.345288 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 6.301 (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: 3 ===================================== Write number: 238 Temperature: 0.777778 Total energy: -300.367573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.367573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.690100 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -84.799 Base-Backbone interact. energy: 0.552 local terms energy: -93.842744 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 1.323 (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: 1 ===================================== Write number: 238 Temperature: 0.822222 Total energy: -282.176813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.176813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.665657 (E_RNA) where: Base-Base interactions energy: -194.581 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.173 local terms energy: -94.911979 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 7.489 (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: 4 ===================================== Write number: 238 Temperature: 0.866667 Total energy: -298.047295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.047295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.028449 (E_RNA) where: Base-Base interactions energy: -210.699 where: short stacking energy: -84.773 Base-Backbone interact. energy: -1.428 local terms energy: -87.901690 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 1.981 (S_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: 238 Temperature: 0.911111 Total energy: -257.683417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.683417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.317694 (E_RNA) where: Base-Base interactions energy: -186.421 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.357 local terms energy: -81.602488 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 0.955556 Total energy: -272.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.451966 (E_RNA) where: Base-Base interactions energy: -189.132 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.449 local terms energy: -90.870546 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -16.789 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -236.961226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.786201 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.334 local terms energy: -73.219008 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.600000 Total energy: -380.803722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.416466 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.015 local terms energy: -108.698636 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 1.613 (S_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: 239 Temperature: 0.644444 Total energy: -349.935605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.935605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.996506 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -95.853 Base-Backbone interact. energy: 0.419 local terms energy: -93.865399 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -14.809 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: 239 Temperature: 0.688889 Total energy: -337.686399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.686399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.702173 (E_RNA) where: Base-Base interactions energy: -235.106 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.439 local terms energy: -102.157028 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -19.495 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: 3 ===================================== Write number: 239 Temperature: 0.733333 Total energy: -307.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.481219 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.551 local terms energy: -96.528541 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.819 (S_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: 239 Temperature: 0.777778 Total energy: -294.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.966656 (E_RNA) where: Base-Base interactions energy: -221.111 where: short stacking energy: -87.019 Base-Backbone interact. energy: 2.212 local terms energy: -82.218633 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 6.582 (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: 4 ===================================== Write number: 239 Temperature: 0.822222 Total energy: -304.704222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.704222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.721569 (E_RNA) where: Base-Base interactions energy: -216.509 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.903 local terms energy: -89.309196 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 2.017 (S_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: 239 Temperature: 0.866667 Total energy: -281.380641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.380641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.965139 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.809 local terms energy: -85.645351 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 7.584 (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: 5 ===================================== Write number: 239 Temperature: 0.911111 Total energy: -254.327473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.327473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.506879 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.326 local terms energy: -82.959157 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 0.955556 Total energy: -265.595373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.595373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.351214 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.299 local terms energy: -88.275802 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 7.756 (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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -234.843079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.843079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268798 (E_RNA) where: Base-Base interactions energy: -169.589 where: short stacking energy: -60.252 Base-Backbone interact. energy: -0.394 local terms energy: -71.709351 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.600000 Total energy: -352.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.976424 (E_RNA) where: Base-Base interactions energy: -255.880 where: short stacking energy: -98.251 Base-Backbone interact. energy: -1.133 local terms energy: -95.962681 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -15.617 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: 8 ===================================== Write number: 240 Temperature: 0.644444 Total energy: -379.070721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.070721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938372 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.148 local terms energy: -114.992172 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.868 (S_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: 240 Temperature: 0.688889 Total energy: -335.229781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.229781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.315320 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.997 local terms energy: -93.061221 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -21.115 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: 3 ===================================== Write number: 240 Temperature: 0.733333 Total energy: -307.899267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.899267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515840 (E_RNA) where: Base-Base interactions energy: -207.812 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.480 local terms energy: -101.224299 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 1.617 (S_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: 240 Temperature: 0.777778 Total energy: -310.411601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.411601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.917869 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -81.653 Base-Backbone interact. energy: -1.170 local terms energy: -85.083792 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 2.506 (S_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: 240 Temperature: 0.822222 Total energy: -292.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315841 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.223 local terms energy: -82.032956 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 0.866667 Total energy: -282.381470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.381470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.998584 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -73.651 Base-Backbone interact. energy: -0.723 local terms energy: -88.622992 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 0.911111 Total energy: -271.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325976 (E_RNA) where: Base-Base interactions energy: -188.339 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.547 local terms energy: -95.476457 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 11.788 (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: 7 ===================================== Write number: 240 Temperature: 0.955556 Total energy: -269.553053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.553053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.915285 (E_RNA) where: Base-Base interactions energy: -184.986 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.883 local terms energy: -93.046611 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 9.362 (S_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: 240 Temperature: 1.000000 Total energy: -234.141306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.141306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.798814 (E_RNA) where: Base-Base interactions energy: -168.697 where: short stacking energy: -65.420 Base-Backbone interact. energy: -0.664 local terms energy: -71.926070 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.600000 Total energy: -349.739207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.739207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.154521 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.239 local terms energy: -91.905874 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -14.391 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.644444 Total energy: -380.844472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.088232 (E_RNA) where: Base-Base interactions energy: -268.478 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.566 local terms energy: -113.044327 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 1.244 (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: 9 ===================================== Write number: 241 Temperature: 0.688889 Total energy: -330.555567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.555567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.815420 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.490 local terms energy: -96.486657 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -21.816 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 0.733333 Total energy: -304.448764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.448764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.060116 (E_RNA) where: Base-Base interactions energy: -209.969 where: short stacking energy: -85.470 Base-Backbone interact. energy: -0.753 local terms energy: -94.802708 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 0.777778 Total energy: -305.669703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.669703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.640329 (E_RNA) where: Base-Base interactions energy: -225.632 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.628 local terms energy: -81.600067 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 0.822222 Total energy: -287.583176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.583176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.106838 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -81.613 Base-Backbone interact. energy: -0.770 local terms energy: -72.461238 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -15.631 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 0.866667 Total energy: -266.376934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.376934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.767664 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -72.941 Base-Backbone interact. energy: -0.313 local terms energy: -86.160253 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 7.391 (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: 7 ===================================== Write number: 241 Temperature: 0.911111 Total energy: -282.895231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.895231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756464 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.508 local terms energy: -88.198205 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 8.861 (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: 5 ===================================== Write number: 241 Temperature: 0.955556 Total energy: -255.580790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.580790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.071154 (E_RNA) where: Base-Base interactions energy: -175.240 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.295 local terms energy: -89.958205 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -244.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.822039 (E_RNA) where: Base-Base interactions energy: -169.194 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.149 local terms energy: -80.286692 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.600000 Total energy: -377.326424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.326424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312148 (E_RNA) where: Base-Base interactions energy: -268.783 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.056 local terms energy: -109.473789 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.986 (S_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: 242 Temperature: 0.644444 Total energy: -345.321975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.329714 (E_RNA) where: Base-Base interactions energy: -245.847 where: short stacking energy: -92.349 Base-Backbone interact. energy: 1.236 local terms energy: -100.718039 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -16.150 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: 9 ===================================== Write number: 242 Temperature: 0.688889 Total energy: -343.852596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.852596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.957957 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.347 local terms energy: -100.222986 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -20.458 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: 3 ===================================== Write number: 242 Temperature: 0.733333 Total energy: -303.916599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.916599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.156392 (E_RNA) where: Base-Base interactions energy: -210.197 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.459 local terms energy: -94.499981 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 1.240 (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: 4 ===================================== Write number: 242 Temperature: 0.777778 Total energy: -308.621763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.621763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.687142 (E_RNA) where: Base-Base interactions energy: -222.643 where: short stacking energy: -86.750 Base-Backbone interact. energy: -0.797 local terms energy: -88.246539 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 3.065 (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: 10 ===================================== Write number: 242 Temperature: 0.822222 Total energy: -296.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312171 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.900 local terms energy: -85.377322 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 6.874 (S_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: 242 Temperature: 0.866667 Total energy: -270.695794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.695794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.224798 (E_RNA) where: Base-Base interactions energy: -189.828 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.457 local terms energy: -88.939916 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 8.529 (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: 1 ===================================== Write number: 242 Temperature: 0.911111 Total energy: -281.655102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.655102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.223962 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.108 local terms energy: -81.942613 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -19.205 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 0.955556 Total energy: -265.399674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.399674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145245 (E_RNA) where: Base-Base interactions energy: -185.959 where: short stacking energy: -82.890 Base-Backbone interact. energy: -1.107 local terms energy: -91.128285 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 11.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -239.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.670307 (E_RNA) where: Base-Base interactions energy: -166.154 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.201 local terms energy: -78.957981 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.600000 Total energy: -385.812605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.812605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804948 (E_RNA) where: Base-Base interactions energy: -276.629 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.098 local terms energy: -110.078120 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.992 (S_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: 243 Temperature: 0.644444 Total energy: -345.521874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.521874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.648499 (E_RNA) where: Base-Base interactions energy: -245.504 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.212 local terms energy: -99.931777 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -20.445 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: 2 ===================================== Write number: 243 Temperature: 0.688889 Total energy: -346.883688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053590 (E_RNA) where: Base-Base interactions energy: -253.465 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.631 local terms energy: -92.957812 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -15.665 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 0.733333 Total energy: -309.295152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.295152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.330790 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.494 local terms energy: -103.480035 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.201 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 0.777778 Total energy: -306.214950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.214950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.540420 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -82.647 Base-Backbone interact. energy: -1.403 local terms energy: -93.245280 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 3.325 (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: 243 Temperature: 0.822222 Total energy: -304.833743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.833743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.803957 (E_RNA) where: Base-Base interactions energy: -221.362 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.635 local terms energy: -88.806627 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 5.970 (S_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: 243 Temperature: 0.866667 Total energy: -286.837266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.837266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.106102 (E_RNA) where: Base-Base interactions energy: -204.285 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.120 local terms energy: -90.701402 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 8.269 (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: 1 ===================================== Write number: 243 Temperature: 0.911111 Total energy: -289.928923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.928923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.550941 (E_RNA) where: Base-Base interactions energy: -210.338 where: short stacking energy: -74.618 Base-Backbone interact. energy: 1.413 local terms energy: -87.626140 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -17.434 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: 243 Temperature: 0.955556 Total energy: -260.446764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.446764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.580089 (E_RNA) where: Base-Base interactions energy: -183.305 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.382 local terms energy: -87.912940 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -239.220290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.220290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.967339 (E_RNA) where: Base-Base interactions energy: -172.775 where: short stacking energy: -59.993 Base-Backbone interact. energy: -0.165 local terms energy: -73.570113 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.600000 Total energy: -380.109570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.109570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093868 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.814 local terms energy: -109.606827 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.984 (S_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: 0.644444 Total energy: -340.468926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.722241 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.436 local terms energy: -97.795778 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -21.201 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: 2 ===================================== Write number: 244 Temperature: 0.688889 Total energy: -338.816090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.816090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.868383 (E_RNA) where: Base-Base interactions energy: -251.462 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.720 local terms energy: -86.685901 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -12.603 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: 3 ===================================== Write number: 244 Temperature: 0.733333 Total energy: -315.561203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.898556 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.296 local terms energy: -101.792776 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -21.527 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: 10 ===================================== Write number: 244 Temperature: 0.777778 Total energy: -302.035299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.035299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.180441 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.390 local terms energy: -86.552173 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 7.145 (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: 244 Temperature: 0.822222 Total energy: -314.280761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.280761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.921953 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.297 local terms energy: -96.527431 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 0.866667 Total energy: -280.383390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.383390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.578000 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -74.858 Base-Backbone interact. energy: -1.091 local terms energy: -82.527437 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -15.188 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: 7 ===================================== Write number: 244 Temperature: 0.911111 Total energy: -295.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.986096 (E_RNA) where: Base-Base interactions energy: -202.613 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.233 local terms energy: -102.140436 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 9.308 (S_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: 244 Temperature: 0.955556 Total energy: -271.518364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.518364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.904675 (E_RNA) where: Base-Base interactions energy: -193.714 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.366 local terms energy: -87.506934 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -226.904179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.904179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.685760 (E_RNA) where: Base-Base interactions energy: -166.121 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.233 local terms energy: -65.613101 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.600000 Total energy: -388.135298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476391 (E_RNA) where: Base-Base interactions energy: -275.745 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.005 local terms energy: -113.726296 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 1.341 (S_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: 245 Temperature: 0.644444 Total energy: -349.525820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.743193 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.631 local terms energy: -96.371293 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -13.913 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 0.688889 Total energy: -331.090350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.090350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.221562 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.592 local terms energy: -93.583551 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -19.521 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: 10 ===================================== Write number: 245 Temperature: 0.733333 Total energy: -302.677292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.677292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.109507 (E_RNA) where: Base-Base interactions energy: -219.474 where: short stacking energy: -92.019 Base-Backbone interact. energy: -0.638 local terms energy: -87.997522 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 5.432 (S_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: 245 Temperature: 0.777778 Total energy: -308.514289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.514289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.078088 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.492 local terms energy: -96.882054 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 0.822222 Total energy: -314.044978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.044978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222250 (E_RNA) where: Base-Base interactions energy: -231.567 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.663 local terms energy: -85.682022 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 0.866667 Total energy: -287.605394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.605394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.143006 (E_RNA) where: Base-Base interactions energy: -199.610 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.895 local terms energy: -94.659921 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 0.911111 Total energy: -266.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.263577 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -83.190 Base-Backbone interact. energy: 1.178 local terms energy: -84.312526 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 0.955556 Total energy: -266.757722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.757722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.840727 (E_RNA) where: Base-Base interactions energy: -182.067 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.708 local terms energy: -91.064934 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -16.418 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -223.865307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965797 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.153 local terms energy: -74.247328 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 7.100 (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: 8 ===================================== Write number: 246 Temperature: 0.600000 Total energy: -379.905208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202486 (E_RNA) where: Base-Base interactions energy: -268.443 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.043 local terms energy: -112.716476 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 1.297 (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: 2 ===================================== Write number: 246 Temperature: 0.644444 Total energy: -337.649769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.649769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.970368 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.820 local terms energy: -90.586815 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -12.086 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: 10 ===================================== Write number: 246 Temperature: 0.688889 Total energy: -309.732706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.732706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.599154 (E_RNA) where: Base-Base interactions energy: -231.091 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.020 local terms energy: -85.671979 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 0.733333 Total energy: -331.378405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.378405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421658 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.168 local terms energy: -93.021619 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 0.777778 Total energy: -299.328049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.328049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692123 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.482 local terms energy: -83.687870 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 0.822222 Total energy: -309.324392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.324392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.873962 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.898 local terms energy: -94.625135 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 0.866667 Total energy: -294.504683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.504683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.631654 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.999 local terms energy: -86.929752 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 0.911111 Total energy: -261.402627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.402627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.107846 (E_RNA) where: Base-Base interactions energy: -186.510 where: short stacking energy: -72.644 Base-Backbone interact. energy: -0.115 local terms energy: -83.550103 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 7.705 (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: 7 ===================================== Write number: 246 Temperature: 0.955556 Total energy: -269.834763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.834763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.589957 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.527 local terms energy: -82.503883 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 7.755 (S_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: 246 Temperature: 1.000000 Total energy: -224.964531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.964531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.287488 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -55.431 Base-Backbone interact. energy: -0.335 local terms energy: -67.410062 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.600000 Total energy: -382.607887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.607887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170230 (E_RNA) where: Base-Base interactions energy: -272.178 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.436 local terms energy: -110.556606 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -29.218 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.644444 Total energy: -346.971271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.971271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.236937 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.683 local terms energy: -93.237078 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -14.322 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: 10 ===================================== Write number: 247 Temperature: 0.688889 Total energy: -316.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.378271 (E_RNA) where: Base-Base interactions energy: -228.532 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.195 local terms energy: -94.651529 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 7.232 (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: 9 ===================================== Write number: 247 Temperature: 0.733333 Total energy: -339.411864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.411864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.537779 (E_RNA) where: Base-Base interactions energy: -240.416 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.185 local terms energy: -99.255565 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 0.777778 Total energy: -315.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.980924 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -90.137 Base-Backbone interact. energy: -0.960 local terms energy: -94.120811 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 0.822222 Total energy: -306.395484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.099706 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.534 local terms energy: -96.816696 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 1.704 (S_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: 247 Temperature: 0.866667 Total energy: -288.827113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.827113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.754892 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.365 local terms energy: -84.613917 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 5.928 (S_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: 0.911111 Total energy: -268.119583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.119583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.536692 (E_RNA) where: Base-Base interactions energy: -184.046 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.590 local terms energy: -90.911130 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 7.417 (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: 247 Temperature: 0.955556 Total energy: -261.490063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.490063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.894492 (E_RNA) where: Base-Base interactions energy: -185.947 where: short stacking energy: -72.220 Base-Backbone interact. energy: 0.162 local terms energy: -87.573608 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -225.777634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.730485 (E_RNA) where: Base-Base interactions energy: -159.211 where: short stacking energy: -58.596 Base-Backbone interact. energy: 1.930 local terms energy: -77.315202 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.600000 Total energy: -385.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.137929 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.001 local terms energy: -111.972586 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -28.791 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: 2 ===================================== Write number: 248 Temperature: 0.644444 Total energy: -348.966529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.966529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.055809 (E_RNA) where: Base-Base interactions energy: -258.511 where: short stacking energy: -97.470 Base-Backbone interact. energy: 1.150 local terms energy: -91.694026 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -14.514 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: 248 Temperature: 0.688889 Total energy: -336.610375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.610375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.660577 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -98.834 Base-Backbone interact. energy: 0.102 local terms energy: -96.525799 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -22.755 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: 10 ===================================== Write number: 248 Temperature: 0.733333 Total energy: -309.982286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.982286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.807367 (E_RNA) where: Base-Base interactions energy: -224.976 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.617 local terms energy: -90.214771 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 5.825 (S_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: 248 Temperature: 0.777778 Total energy: -311.202618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.202618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.019585 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -91.417 Base-Backbone interact. energy: -1.795 local terms energy: -93.512438 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 0.822222 Total energy: -309.581477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.581477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.145495 (E_RNA) where: Base-Base interactions energy: -212.273 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.519 local terms energy: -98.353991 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 1.564 (S_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: 0.866667 Total energy: -266.596017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.596017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.979522 (E_RNA) where: Base-Base interactions energy: -180.336 where: short stacking energy: -86.671 Base-Backbone interact. energy: -1.120 local terms energy: -90.523245 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 5.384 (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: 1 ===================================== Write number: 248 Temperature: 0.911111 Total energy: -285.558577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.657155 (E_RNA) where: Base-Base interactions energy: -203.514 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.411 local terms energy: -88.732542 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 7.099 (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: 6 ===================================== Write number: 248 Temperature: 0.955556 Total energy: -250.827244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.827244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.642207 (E_RNA) where: Base-Base interactions energy: -173.868 where: short stacking energy: -74.041 Base-Backbone interact. energy: -0.098 local terms energy: -85.284714 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -251.766365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.766365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.224488 (E_RNA) where: Base-Base interactions energy: -183.157 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.625 local terms energy: -77.351801 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.600000 Total energy: -382.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.075558 (E_RNA) where: Base-Base interactions energy: -268.602 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.000 local terms energy: -114.473029 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -29.430 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: 2 ===================================== Write number: 249 Temperature: 0.644444 Total energy: -349.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.060774 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.323 local terms energy: -90.087341 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -16.492 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: 249 Temperature: 0.688889 Total energy: -327.682860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.682860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.110084 (E_RNA) where: Base-Base interactions energy: -234.829 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.373 local terms energy: -95.503851 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 0.733333 Total energy: -320.235994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.266055 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.752 local terms energy: -91.209812 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 0.777778 Total energy: -302.530099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.530099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.072158 (E_RNA) where: Base-Base interactions energy: -222.929 where: short stacking energy: -85.228 Base-Backbone interact. energy: -1.117 local terms energy: -85.026150 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 6.542 (S_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: 249 Temperature: 0.822222 Total energy: -304.764102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.199035 (E_RNA) where: Base-Base interactions energy: -213.407 where: short stacking energy: -88.840 Base-Backbone interact. energy: -1.090 local terms energy: -91.994203 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 1.435 (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: 7 ===================================== Write number: 249 Temperature: 0.866667 Total energy: -276.738021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.640154 (E_RNA) where: Base-Base interactions energy: -198.674 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.555 local terms energy: -83.410769 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -18.373 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 0.911111 Total energy: -273.802211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.708418 (E_RNA) where: Base-Base interactions energy: -192.653 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.108 local terms energy: -88.097546 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 0.955556 Total energy: -234.354824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.354824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.547923 (E_RNA) where: Base-Base interactions energy: -168.750 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.113 local terms energy: -74.382598 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -247.170002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.170002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.373736 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.271 local terms energy: -72.853775 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 10.204 (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: 8 ===================================== Write number: 250 Temperature: 0.600000 Total energy: -384.024395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.024395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200407 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.002 local terms energy: -111.355589 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -29.578 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: 2 ===================================== Write number: 250 Temperature: 0.644444 Total energy: -341.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.447426 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.689 local terms energy: -90.903810 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -15.764 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: 9 ===================================== Write number: 250 Temperature: 0.688889 Total energy: -341.573267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.573267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.046242 (E_RNA) where: Base-Base interactions energy: -237.858 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.511 local terms energy: -103.677662 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -20.107 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 0.733333 Total energy: -314.102052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798849 (E_RNA) where: Base-Base interactions energy: -226.757 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.552 local terms energy: -91.309214 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 0.777778 Total energy: -302.818609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.818609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976897 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -85.267 Base-Backbone interact. energy: -0.644 local terms energy: -83.714426 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 6.158 (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: 3 ===================================== Write number: 250 Temperature: 0.822222 Total energy: -304.007166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.007166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.880138 (E_RNA) where: Base-Base interactions energy: -209.602 where: short stacking energy: -88.843 Base-Backbone interact. energy: -1.113 local terms energy: -95.164743 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 1.873 (S_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: 0.866667 Total energy: -277.482845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.482845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.005307 (E_RNA) where: Base-Base interactions energy: -194.015 where: short stacking energy: -84.098 Base-Backbone interact. energy: -0.419 local terms energy: -88.571135 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -20.636 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 0.911111 Total energy: -281.447830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.447830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505227 (E_RNA) where: Base-Base interactions energy: -202.986 where: short stacking energy: -80.054 Base-Backbone interact. energy: -1.094 local terms energy: -85.424899 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 8.057 (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: 250 Temperature: 0.955556 Total energy: -269.729566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.053610 (E_RNA) where: Base-Base interactions energy: -194.386 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.260 local terms energy: -84.484797 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 9.324 (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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -236.694025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.694025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.877137 (E_RNA) where: Base-Base interactions energy: -171.663 where: short stacking energy: -72.689 Base-Backbone interact. energy: 1.052 local terms energy: -77.727026 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.600000 Total energy: -385.344818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.478899 (E_RNA) where: Base-Base interactions energy: -272.472 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.005 local terms energy: -113.001973 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -29.945 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: 2 ===================================== Write number: 251 Temperature: 0.644444 Total energy: -341.573071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.573071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.584847 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.514 local terms energy: -94.732421 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -14.249 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: 9 ===================================== Write number: 251 Temperature: 0.688889 Total energy: -340.088237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.088237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.114853 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.643 local terms energy: -93.827613 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 0.733333 Total energy: -323.801036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.801036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.509582 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.340 local terms energy: -90.585042 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 0.777778 Total energy: -299.720776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.720776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.758753 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.913 local terms energy: -87.241744 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 0.822222 Total energy: -279.232743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.704596 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -95.604 Base-Backbone interact. energy: 0.552 local terms energy: -88.472898 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 6.472 (S_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: 251 Temperature: 0.866667 Total energy: -304.689286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.689286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.528072 (E_RNA) where: Base-Base interactions energy: -209.098 where: short stacking energy: -88.633 Base-Backbone interact. energy: -1.114 local terms energy: -96.315829 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 1.839 (S_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: 251 Temperature: 0.911111 Total energy: -270.541585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.541585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.250448 (E_RNA) where: Base-Base interactions energy: -204.457 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.216 local terms energy: -74.642850 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 0.955556 Total energy: -290.113344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261661 (E_RNA) where: Base-Base interactions energy: -201.760 where: short stacking energy: -74.414 Base-Backbone interact. energy: 0.114 local terms energy: -96.910338 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -234.221534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.041154 (E_RNA) where: Base-Base interactions energy: -168.374 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.302 local terms energy: -77.786657 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.600000 Total energy: -377.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268555 (E_RNA) where: Base-Base interactions energy: -272.668 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.002 local terms energy: -105.598658 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -28.642 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: 2 ===================================== Write number: 252 Temperature: 0.644444 Total energy: -343.367987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.503233 (E_RNA) where: Base-Base interactions energy: -250.597 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.571 local terms energy: -92.335901 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -14.782 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: 4 ===================================== Write number: 252 Temperature: 0.688889 Total energy: -320.167764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.167764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.249576 (E_RNA) where: Base-Base interactions energy: -227.127 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.841 local terms energy: -95.416360 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 0.733333 Total energy: -330.774823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.774823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.896630 (E_RNA) where: Base-Base interactions energy: -236.479 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.550 local terms energy: -94.268562 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 0.777778 Total energy: -298.415569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.415569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.165397 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -89.769 Base-Backbone interact. energy: -1.006 local terms energy: -77.998101 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 7.750 (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: 252 Temperature: 0.822222 Total energy: -282.268450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.268450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.569394 (E_RNA) where: Base-Base interactions energy: -197.868 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.698 local terms energy: -90.002926 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 6.301 (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: 3 ===================================== Write number: 252 Temperature: 0.866667 Total energy: -294.586795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.586795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.133875 (E_RNA) where: Base-Base interactions energy: -210.757 where: short stacking energy: -89.247 Base-Backbone interact. energy: -1.600 local terms energy: -83.777546 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 1.547 (S_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: 252 Temperature: 0.911111 Total energy: -273.016228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.016228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.826233 (E_RNA) where: Base-Base interactions energy: -197.562 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.661 local terms energy: -84.603590 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 9.810 (S_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: 252 Temperature: 0.955556 Total energy: -271.397714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.397714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.074117 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -79.506 Base-Backbone interact. energy: -0.514 local terms energy: -90.686161 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 7.676 (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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -230.670727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.670727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.631117 (E_RNA) where: Base-Base interactions energy: -166.665 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.649 local terms energy: -72.485263 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.600000 Total energy: -390.867556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.867556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.312590 (E_RNA) where: Base-Base interactions energy: -279.465 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.197 local terms energy: -111.651024 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -31.335 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: 2 ===================================== Write number: 253 Temperature: 0.644444 Total energy: -347.342986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.342986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549900 (E_RNA) where: Base-Base interactions energy: -251.304 where: short stacking energy: -96.492 Base-Backbone interact. energy: 0.274 local terms energy: -96.519441 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -13.449 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: 4 ===================================== Write number: 253 Temperature: 0.688889 Total energy: -319.900625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.900625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.800641 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.836 local terms energy: -93.258390 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 2.900 (S_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: 253 Temperature: 0.733333 Total energy: -331.320064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.320064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.385780 (E_RNA) where: Base-Base interactions energy: -236.449 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.861 local terms energy: -94.648619 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 0.777778 Total energy: -293.229784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.229784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.444246 (E_RNA) where: Base-Base interactions energy: -215.159 where: short stacking energy: -80.127 Base-Backbone interact. energy: -0.925 local terms energy: -83.553661 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 0.822222 Total energy: -311.914999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.387266 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -88.233 Base-Backbone interact. energy: -0.318 local terms energy: -99.434456 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 1.472 (S_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: 253 Temperature: 0.866667 Total energy: -283.085143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.298914 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.856 local terms energy: -93.635831 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 7.214 (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: 1 ===================================== Write number: 253 Temperature: 0.911111 Total energy: -281.677545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.677545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.700306 (E_RNA) where: Base-Base interactions energy: -201.249 where: short stacking energy: -71.167 Base-Backbone interact. energy: 1.683 local terms energy: -88.182637 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 0.955556 Total energy: -258.622427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.622427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.120428 (E_RNA) where: Base-Base interactions energy: -186.030 where: short stacking energy: -69.182 Base-Backbone interact. energy: 0.717 local terms energy: -81.807116 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 8.498 (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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -214.167263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.167263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.717328 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.394 local terms energy: -73.424455 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.600000 Total energy: -383.244461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.998963 (E_RNA) where: Base-Base interactions energy: -271.677 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.277 local terms energy: -112.044805 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.755 (S_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: 254 Temperature: 0.644444 Total energy: -344.168303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.168303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.268328 (E_RNA) where: Base-Base interactions energy: -244.892 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.874 local terms energy: -98.501849 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -17.369 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: 9 ===================================== Write number: 254 Temperature: 0.688889 Total energy: -342.571364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.571364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.696872 (E_RNA) where: Base-Base interactions energy: -245.677 where: short stacking energy: -102.631 Base-Backbone interact. energy: -0.440 local terms energy: -97.122737 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 0.733333 Total energy: -316.759768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.759768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.578902 (E_RNA) where: Base-Base interactions energy: -229.421 where: short stacking energy: -91.943 Base-Backbone interact. energy: 0.385 local terms energy: -91.543429 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 3.819 (S_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: 254 Temperature: 0.777778 Total energy: -304.366573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.366573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.147792 (E_RNA) where: Base-Base interactions energy: -206.805 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.635 local terms energy: -99.612020 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 0.822222 Total energy: -294.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.645064 (E_RNA) where: Base-Base interactions energy: -210.768 where: short stacking energy: -81.935 Base-Backbone interact. energy: -1.375 local terms energy: -88.501808 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 6.301 (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: 1 ===================================== Write number: 254 Temperature: 0.866667 Total energy: -289.965240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.965240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.571730 (E_RNA) where: Base-Base interactions energy: -205.921 where: short stacking energy: -78.774 Base-Backbone interact. energy: -1.731 local terms energy: -89.430467 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 0.911111 Total energy: -277.301585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.301585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.453156 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.385 local terms energy: -88.541095 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 6.152 (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: 5 ===================================== Write number: 254 Temperature: 0.955556 Total energy: -255.862140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.862140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.362358 (E_RNA) where: Base-Base interactions energy: -182.199 where: short stacking energy: -81.904 Base-Backbone interact. energy: -1.009 local terms energy: -81.154080 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -15.487 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -223.433781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.433781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.334290 (E_RNA) where: Base-Base interactions energy: -162.540 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.203 local terms energy: -68.653681 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.600000 Total energy: -379.211186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906650 (E_RNA) where: Base-Base interactions energy: -263.274 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.001 local terms energy: -116.631186 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.695 (S_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: 255 Temperature: 0.644444 Total energy: -346.510445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.510445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.624555 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -94.093 Base-Backbone interact. energy: -1.402 local terms energy: -97.638944 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -16.285 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: 255 Temperature: 0.688889 Total energy: -342.623090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.623090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.730492 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.431 local terms energy: -95.237690 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 0.733333 Total energy: -317.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.918258 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -86.712 Base-Backbone interact. energy: 0.405 local terms energy: -95.416514 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 0.777778 Total energy: -313.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.994898 (E_RNA) where: Base-Base interactions energy: -224.476 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.303 local terms energy: -92.395353 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 0.822222 Total energy: -293.018084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.018084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.988658 (E_RNA) where: Base-Base interactions energy: -206.071 where: short stacking energy: -80.819 Base-Backbone interact. energy: 0.002 local terms energy: -91.920449 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -18.314 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 0.866667 Total energy: -286.484252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.484252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.543398 (E_RNA) where: Base-Base interactions energy: -203.781 where: short stacking energy: -79.905 Base-Backbone interact. energy: -0.509 local terms energy: -90.063557 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 0.911111 Total energy: -265.423088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.423088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.394017 (E_RNA) where: Base-Base interactions energy: -186.576 where: short stacking energy: -79.965 Base-Backbone interact. energy: 0.322 local terms energy: -88.140543 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 8.971 (S_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: 255 Temperature: 0.955556 Total energy: -281.396719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.396719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.363426 (E_RNA) where: Base-Base interactions energy: -192.810 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.975 local terms energy: -93.578289 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 5.967 (S_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: 255 Temperature: 1.000000 Total energy: -240.229975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.229975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.005406 (E_RNA) where: Base-Base interactions energy: -170.011 where: short stacking energy: -72.609 Base-Backbone interact. energy: 0.194 local terms energy: -80.187927 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 9.775 (S_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: 256 Temperature: 0.600000 Total energy: -383.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.978597 (E_RNA) where: Base-Base interactions energy: -270.600 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.711 local terms energy: -112.667853 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.778 (S_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: 256 Temperature: 0.644444 Total energy: -344.663542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.663542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.841679 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.545 local terms energy: -92.221730 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -15.366 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: 4 ===================================== Write number: 256 Temperature: 0.688889 Total energy: -319.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370516 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -95.879 Base-Backbone interact. energy: 0.307 local terms energy: -86.667476 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 2.607 (S_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: 256 Temperature: 0.733333 Total energy: -343.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.151152 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -100.853 Base-Backbone interact. energy: -1.677 local terms energy: -98.693810 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 0.777778 Total energy: -301.574058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.574058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.846550 (E_RNA) where: Base-Base interactions energy: -215.400 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.931 local terms energy: -89.419904 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 0.822222 Total energy: -291.452408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.452408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.464773 (E_RNA) where: Base-Base interactions energy: -200.718 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.064 local terms energy: -95.683243 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 5.012 (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: 10 ===================================== Write number: 256 Temperature: 0.866667 Total energy: -280.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.566067 (E_RNA) where: Base-Base interactions energy: -204.684 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.671 local terms energy: -82.372875 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 0.911111 Total energy: -274.740520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.740520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.313445 (E_RNA) where: Base-Base interactions energy: -193.661 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.145 local terms energy: -89.506858 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 8.573 (S_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: 256 Temperature: 0.955556 Total energy: -290.290035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.290035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453493 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.593 local terms energy: -99.443400 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 7.163 (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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -245.144739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.045088 (E_RNA) where: Base-Base interactions energy: -177.088 where: short stacking energy: -75.512 Base-Backbone interact. energy: 1.686 local terms energy: -81.874372 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.600000 Total energy: -389.641052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181057 (E_RNA) where: Base-Base interactions energy: -275.683 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.711 local terms energy: -113.787601 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -31.475 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.644444 Total energy: -341.920884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070650 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.520 local terms energy: -90.803462 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -14.440 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: 4 ===================================== Write number: 257 Temperature: 0.688889 Total energy: -317.765552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.765552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.540659 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -86.887 Base-Backbone interact. energy: -0.362 local terms energy: -93.285258 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 0.733333 Total energy: -337.352696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.352696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.407422 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.654 local terms energy: -98.452030 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -16.995 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: 257 Temperature: 0.777778 Total energy: -301.017781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.017781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.399743 (E_RNA) where: Base-Base interactions energy: -210.188 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.603 local terms energy: -93.845459 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 0.822222 Total energy: -296.272005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.272005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.416830 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.665 local terms energy: -95.426368 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 5.145 (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: 10 ===================================== Write number: 257 Temperature: 0.866667 Total energy: -281.659941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.659941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.760592 (E_RNA) where: Base-Base interactions energy: -213.093 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.567 local terms energy: -74.125765 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 0.911111 Total energy: -294.730856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.730856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.183528 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.523 local terms energy: -104.188989 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 8.453 (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: 5 ===================================== Write number: 257 Temperature: 0.955556 Total energy: -260.206095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067216 (E_RNA) where: Base-Base interactions energy: -187.993 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.572 local terms energy: -76.502165 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -15.759 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -237.072226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.173976 (E_RNA) where: Base-Base interactions energy: -164.851 where: short stacking energy: -70.276 Base-Backbone interact. energy: 0.426 local terms energy: -83.920199 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.600000 Total energy: -382.604685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.604685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.810815 (E_RNA) where: Base-Base interactions energy: -269.709 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.615 local terms energy: -112.486052 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -32.200 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.644444 Total energy: -343.005282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.005282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065372 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.649 local terms energy: -94.918378 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -16.306 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 0.688889 Total energy: -335.867333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.867333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.979352 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -95.638 Base-Backbone interact. energy: -0.322 local terms energy: -98.087452 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -19.955 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: 4 ===================================== Write number: 258 Temperature: 0.733333 Total energy: -315.825056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.825056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.057256 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -91.807 Base-Backbone interact. energy: -0.603 local terms energy: -92.461114 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 0.777778 Total energy: -304.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.705005 (E_RNA) where: Base-Base interactions energy: -205.934 where: short stacking energy: -79.768 Base-Backbone interact. energy: -1.168 local terms energy: -103.603097 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 5.882 (S_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: 258 Temperature: 0.822222 Total energy: -289.305294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.305294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.615947 (E_RNA) where: Base-Base interactions energy: -195.487 where: short stacking energy: -86.499 Base-Backbone interact. energy: -1.432 local terms energy: -94.697459 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 2.311 (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: 258 Temperature: 0.866667 Total energy: -286.849683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.849683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.999828 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -84.446 Base-Backbone interact. energy: -1.135 local terms energy: -78.187241 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 6.150 (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: 7 ===================================== Write number: 258 Temperature: 0.911111 Total energy: -287.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.268374 (E_RNA) where: Base-Base interactions energy: -192.892 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.673 local terms energy: -101.703499 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -25.113 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 0.955556 Total energy: -268.791618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.791618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.644930 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -68.413 Base-Backbone interact. energy: -1.158 local terms energy: -91.017260 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 4.853 (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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -257.562797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.562797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.914846 (E_RNA) where: Base-Base interactions energy: -174.478 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.394 local terms energy: -87.602626 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.600000 Total energy: -388.604294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.604294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.708410 (E_RNA) where: Base-Base interactions energy: -274.548 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.280 local terms energy: -113.880794 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -31.197 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: 259 Temperature: 0.644444 Total energy: -334.337554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.337554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398688 (E_RNA) where: Base-Base interactions energy: -245.820 where: short stacking energy: -89.631 Base-Backbone interact. energy: -1.047 local terms energy: -87.531788 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -14.036 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: 259 Temperature: 0.688889 Total energy: -337.521486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.521486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.617322 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -100.512 Base-Backbone interact. energy: -0.952 local terms energy: -93.277823 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -22.530 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: 1 ===================================== Write number: 259 Temperature: 0.733333 Total energy: -305.396012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.396012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.665568 (E_RNA) where: Base-Base interactions energy: -208.882 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.492 local terms energy: -101.291397 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 5.270 (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: 4 ===================================== Write number: 259 Temperature: 0.777778 Total energy: -317.056301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.056301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.469336 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.547 local terms energy: -93.563207 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 0.822222 Total energy: -283.636094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.636094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.996337 (E_RNA) where: Base-Base interactions energy: -214.730 where: short stacking energy: -81.985 Base-Backbone interact. energy: 0.612 local terms energy: -75.878087 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 6.360 (S_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: 259 Temperature: 0.866667 Total energy: -294.359032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.359032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.623857 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.478 local terms energy: -88.597656 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 0.911111 Total energy: -293.863483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.863483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.234549 (E_RNA) where: Base-Base interactions energy: -198.617 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.552 local terms energy: -103.065594 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 8.371 (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: 5 ===================================== Write number: 259 Temperature: 0.955556 Total energy: -260.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.187968 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -65.989 Base-Backbone interact. energy: -0.291 local terms energy: -87.201279 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 5.224 (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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -253.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.031164 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.542 local terms energy: -81.820733 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 8.505 (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: 8 ===================================== Write number: 260 Temperature: 0.600000 Total energy: -384.315516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469814 (E_RNA) where: Base-Base interactions energy: -276.129 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.001 local terms energy: -108.340301 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -31.413 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: 260 Temperature: 0.644444 Total energy: -337.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.677415 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.832 local terms energy: -93.996868 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -15.547 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: 260 Temperature: 0.688889 Total energy: -334.214485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.214485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.298453 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -98.136 Base-Backbone interact. energy: -0.492 local terms energy: -86.572658 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 0.733333 Total energy: -299.440858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.440858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.371637 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -85.101 Base-Backbone interact. energy: -1.132 local terms energy: -96.296652 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 0.777778 Total energy: -313.762036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.762036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.538002 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -84.391 Base-Backbone interact. energy: -1.114 local terms energy: -91.674771 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 0.822222 Total energy: -283.942373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.942373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.117317 (E_RNA) where: Base-Base interactions energy: -211.888 where: short stacking energy: -82.183 Base-Backbone interact. energy: -1.276 local terms energy: -75.953079 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 5.175 (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: 7 ===================================== Write number: 260 Temperature: 0.866667 Total energy: -278.945008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.945008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008928 (E_RNA) where: Base-Base interactions energy: -188.536 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.899 local terms energy: -95.573989 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -24.396 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 0.911111 Total energy: -291.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493917 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -83.759 Base-Backbone interact. energy: 0.232 local terms energy: -84.816006 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 1.039 (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: 6 ===================================== Write number: 260 Temperature: 0.955556 Total energy: -256.408493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.408493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.891058 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.346 local terms energy: -78.399647 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -239.362763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.362763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.381317 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -67.702 Base-Backbone interact. energy: -0.405 local terms energy: -82.238355 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 8.019 (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: 8 ===================================== Write number: 261 Temperature: 0.600000 Total energy: -380.875438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.875438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.042987 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -116.260 Base-Backbone interact. energy: -1.223 local terms energy: -114.150137 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.644444 Total energy: -337.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981293 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.338 local terms energy: -99.561395 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.583 (S_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: 261 Temperature: 0.688889 Total energy: -335.126603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.126603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.173966 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -90.805 Base-Backbone interact. energy: -1.291 local terms energy: -85.662079 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -13.636 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: 4 ===================================== Write number: 261 Temperature: 0.733333 Total energy: -309.057050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.057050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.804094 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -93.944 Base-Backbone interact. energy: -1.062 local terms energy: -83.182449 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 1.747 (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: 1 ===================================== Write number: 261 Temperature: 0.777778 Total energy: -298.166916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.531698 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.943 local terms energy: -91.237760 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 0.822222 Total energy: -281.451634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.451634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.547005 (E_RNA) where: Base-Base interactions energy: -195.152 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.635 local terms energy: -91.759623 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 6.095 (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: 10 ===================================== Write number: 261 Temperature: 0.866667 Total energy: -279.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.232954 (E_RNA) where: Base-Base interactions energy: -203.139 where: short stacking energy: -75.092 Base-Backbone interact. energy: -0.629 local terms energy: -81.465504 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -9.981 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 0.911111 Total energy: -292.192991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.192991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.449231 (E_RNA) where: Base-Base interactions energy: -210.155 where: short stacking energy: -82.953 Base-Backbone interact. energy: -1.218 local terms energy: -82.076829 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 1.256 (S_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: 261 Temperature: 0.955556 Total energy: -246.719452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.719452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.045967 (E_RNA) where: Base-Base interactions energy: -171.754 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.991 local terms energy: -80.723209 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -251.524319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.524319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.166390 (E_RNA) where: Base-Base interactions energy: -172.747 where: short stacking energy: -63.674 Base-Backbone interact. energy: 1.134 local terms energy: -83.554155 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 3.642 (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: 262 Temperature: 0.600000 Total energy: -380.315845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.315845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.711284 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.118 local terms energy: -111.836300 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.644444 Total energy: -348.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.236078 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -104.348 Base-Backbone interact. energy: -0.832 local terms energy: -99.718926 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 0.688889 Total energy: -334.435636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.435636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.564945 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -90.009 Base-Backbone interact. energy: 1.152 local terms energy: -86.736633 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -18.075 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: 4 ===================================== Write number: 262 Temperature: 0.733333 Total energy: -314.423300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.423300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.084081 (E_RNA) where: Base-Base interactions energy: -226.818 where: short stacking energy: -92.334 Base-Backbone interact. energy: -1.411 local terms energy: -88.597578 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 0.777778 Total energy: -303.975252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.975252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.317755 (E_RNA) where: Base-Base interactions energy: -211.736 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.763 local terms energy: -98.932054 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 0.822222 Total energy: -280.323284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.010402 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.437 local terms energy: -95.617450 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -24.741 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 0.866667 Total energy: -301.627528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.627528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.603576 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.972 local terms energy: -91.055989 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 0.911111 Total energy: -276.445346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.445346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131634 (E_RNA) where: Base-Base interactions energy: -205.804 where: short stacking energy: -77.843 Base-Backbone interact. energy: 0.111 local terms energy: -77.476459 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 6.686 (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: 5 ===================================== Write number: 262 Temperature: 0.955556 Total energy: -268.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781585 (E_RNA) where: Base-Base interactions energy: -178.481 where: short stacking energy: -74.745 Base-Backbone interact. energy: 0.060 local terms energy: -95.360744 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 5.543 (S_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: 262 Temperature: 1.000000 Total energy: -236.535972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.535972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.382665 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.366 local terms energy: -67.325021 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.600000 Total energy: -383.557067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.557067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.936283 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.017 local terms energy: -112.496977 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.663 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.644444 Total energy: -345.682209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.682209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.921273 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.788 local terms energy: -102.480270 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 0.688889 Total energy: -336.313952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.313952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.562192 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -92.095 Base-Backbone interact. energy: -1.295 local terms energy: -88.222947 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -15.881 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: 4 ===================================== Write number: 263 Temperature: 0.733333 Total energy: -308.970658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.916051 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.293 local terms energy: -82.483169 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 0.777778 Total energy: -295.198697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.198697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.176621 (E_RNA) where: Base-Base interactions energy: -209.113 where: short stacking energy: -80.352 Base-Backbone interact. energy: -1.574 local terms energy: -92.489990 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 7.978 (S_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: 0.822222 Total energy: -295.703935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.911554 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.250 local terms energy: -87.755954 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 0.866667 Total energy: -275.589820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.589820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.787908 (E_RNA) where: Base-Base interactions energy: -184.357 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.422 local terms energy: -97.008719 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -27.396 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 0.911111 Total energy: -266.072098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.072098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.117336 (E_RNA) where: Base-Base interactions energy: -181.021 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.235 local terms energy: -89.027448 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 0.955556 Total energy: -275.792235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.792235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.765651 (E_RNA) where: Base-Base interactions energy: -205.091 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.538 local terms energy: -79.961647 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -236.525986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.525986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.974901 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -57.824 Base-Backbone interact. energy: -0.677 local terms energy: -66.633734 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.600000 Total energy: -379.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238753 (E_RNA) where: Base-Base interactions energy: -274.758 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.164 local terms energy: -105.317653 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -30.172 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: 264 Temperature: 0.644444 Total energy: -346.765360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.800389 (E_RNA) where: Base-Base interactions energy: -251.368 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.644 local terms energy: -94.834484 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 0.688889 Total energy: -340.751083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.832565 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -94.201 Base-Backbone interact. energy: -1.336 local terms energy: -85.491342 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -13.916 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: 4 ===================================== Write number: 264 Temperature: 0.733333 Total energy: -312.806694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.806694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577046 (E_RNA) where: Base-Base interactions energy: -225.501 where: short stacking energy: -90.264 Base-Backbone interact. energy: -1.622 local terms energy: -88.370994 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 0.777778 Total energy: -311.511674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.511674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.076625 (E_RNA) where: Base-Base interactions energy: -205.682 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.363 local terms energy: -107.940432 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 0.822222 Total energy: -296.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.591104 (E_RNA) where: Base-Base interactions energy: -216.361 where: short stacking energy: -77.752 Base-Backbone interact. energy: -1.015 local terms energy: -86.215083 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 7.233 (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: 264 Temperature: 0.866667 Total energy: -268.256508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.256508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.409919 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -81.520 Base-Backbone interact. energy: -1.234 local terms energy: -86.425960 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 8.153 (S_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: 264 Temperature: 0.911111 Total energy: -267.230685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.573630 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.235 local terms energy: -90.305290 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 11.343 (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: 6 ===================================== Write number: 264 Temperature: 0.955556 Total energy: -236.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.974229 (E_RNA) where: Base-Base interactions energy: -167.366 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.667 local terms energy: -75.580416 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -261.643227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.336447 (E_RNA) where: Base-Base interactions energy: -190.389 where: short stacking energy: -67.548 Base-Backbone interact. energy: -0.371 local terms energy: -78.781730 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 6.693 (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: 8 ===================================== Write number: 265 Temperature: 0.600000 Total energy: -382.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.049133 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.239 local terms energy: -112.539024 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -29.393 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: 9 ===================================== Write number: 265 Temperature: 0.644444 Total energy: -349.820441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.959296 (E_RNA) where: Base-Base interactions energy: -248.416 where: short stacking energy: -107.623 Base-Backbone interact. energy: 0.234 local terms energy: -103.057733 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 0.688889 Total energy: -342.812531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.812531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.925181 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -92.606 Base-Backbone interact. energy: -2.040 local terms energy: -86.523464 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -14.326 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: 3 ===================================== Write number: 265 Temperature: 0.733333 Total energy: -302.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.999441 (E_RNA) where: Base-Base interactions energy: -212.219 where: short stacking energy: -84.545 Base-Backbone interact. energy: 0.249 local terms energy: -93.495572 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 0.777778 Total energy: -310.590232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.130238 (E_RNA) where: Base-Base interactions energy: -216.178 where: short stacking energy: -82.824 Base-Backbone interact. energy: -0.725 local terms energy: -95.794407 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 0.822222 Total energy: -284.880207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.880207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.729341 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -77.932 Base-Backbone interact. energy: 1.619 local terms energy: -84.687373 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 7.849 (S_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: 265 Temperature: 0.866667 Total energy: -273.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.495713 (E_RNA) where: Base-Base interactions energy: -191.907 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.908 local terms energy: -86.680623 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 5.641 (S_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: 265 Temperature: 0.911111 Total energy: -268.191185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.191185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105532 (E_RNA) where: Base-Base interactions energy: -195.443 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.303 local terms energy: -80.359653 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 7.914 (S_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: 265 Temperature: 0.955556 Total energy: -237.385254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.385254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352582 (E_RNA) where: Base-Base interactions energy: -165.820 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.508 local terms energy: -78.025021 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 6.967 (S_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: 265 Temperature: 1.000000 Total energy: -261.148526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.148526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.077186 (E_RNA) where: Base-Base interactions energy: -195.019 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.681 local terms energy: -73.754336 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 6.929 (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: 8 ===================================== Write number: 266 Temperature: 0.600000 Total energy: -378.453869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.453869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.655836 (E_RNA) where: Base-Base interactions energy: -268.816 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.123 local terms energy: -109.717230 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -28.626 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.644444 Total energy: -352.717463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.717463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052604 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.864 local terms energy: -100.227938 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.335 (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: 266 Temperature: 0.688889 Total energy: -334.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.225264 (E_RNA) where: Base-Base interactions energy: -252.596 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.859 local terms energy: -81.769683 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -14.300 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: 3 ===================================== Write number: 266 Temperature: 0.733333 Total energy: -298.671076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.671076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.165521 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -86.142 Base-Backbone interact. energy: -0.972 local terms energy: -91.481716 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 0.777778 Total energy: -315.443233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.443233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.806460 (E_RNA) where: Base-Base interactions energy: -224.447 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.815 local terms energy: -93.148802 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 0.822222 Total energy: -292.792744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.792744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.636805 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -82.253 Base-Backbone interact. energy: -1.637 local terms energy: -87.910912 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 6.844 (S_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: 266 Temperature: 0.866667 Total energy: -278.403407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.403407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.967159 (E_RNA) where: Base-Base interactions energy: -193.701 where: short stacking energy: -73.369 Base-Backbone interact. energy: -0.837 local terms energy: -90.566056 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 6.564 (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: 7 ===================================== Write number: 266 Temperature: 0.911111 Total energy: -276.074068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.074068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.688187 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.233 local terms energy: -97.332160 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -23.689 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 0.955556 Total energy: -271.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.460213 (E_RNA) where: Base-Base interactions energy: -207.524 where: short stacking energy: -71.245 Base-Backbone interact. energy: -0.604 local terms energy: -71.050688 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -241.290456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.290456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.240541 (E_RNA) where: Base-Base interactions energy: -164.984 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.214 local terms energy: -84.298949 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.600000 Total energy: -388.499376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.499376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.901355 (E_RNA) where: Base-Base interactions energy: -275.191 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.423 local terms energy: -113.287337 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -27.802 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: 2 ===================================== Write number: 267 Temperature: 0.644444 Total energy: -344.394068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.441358 (E_RNA) where: Base-Base interactions energy: -253.114 where: short stacking energy: -97.504 Base-Backbone interact. energy: -1.416 local terms energy: -89.910972 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -16.286 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: 267 Temperature: 0.688889 Total energy: -350.243825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.257578 (E_RNA) where: Base-Base interactions energy: -247.757 where: short stacking energy: -102.173 Base-Backbone interact. energy: -0.492 local terms energy: -102.792982 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 0.733333 Total energy: -321.324790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.324790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.933770 (E_RNA) where: Base-Base interactions energy: -231.685 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.614 local terms energy: -94.794754 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 0.777778 Total energy: -301.028458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.028458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.385500 (E_RNA) where: Base-Base interactions energy: -200.037 where: short stacking energy: -87.711 Base-Backbone interact. energy: -2.123 local terms energy: -101.765686 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 0.822222 Total energy: -298.208152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.063910 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.595 local terms energy: -90.910005 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 6.856 (S_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: 0.866667 Total energy: -278.111191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.111191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.520930 (E_RNA) where: Base-Base interactions energy: -195.476 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.348 local terms energy: -91.774604 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 0.911111 Total energy: -274.636160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.154185 (E_RNA) where: Base-Base interactions energy: -187.738 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.181 local terms energy: -91.791567 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 0.955556 Total energy: -268.142255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.755374 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -75.146 Base-Backbone interact. energy: -0.936 local terms energy: -65.358881 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -238.980675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.980675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.729112 (E_RNA) where: Base-Base interactions energy: -178.171 where: short stacking energy: -62.654 Base-Backbone interact. energy: -0.012 local terms energy: -69.741913 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.600000 Total energy: -385.631854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.635217 (E_RNA) where: Base-Base interactions energy: -277.600 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.041 local terms energy: -107.994403 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.736 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: 268 Temperature: 0.644444 Total energy: -336.643384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695914 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.651 local terms energy: -81.204782 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -14.367 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: 268 Temperature: 0.688889 Total energy: -345.056652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.056652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.078269 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.426 local terms energy: -96.143219 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 0.733333 Total energy: -315.781084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.781084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.362691 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.475 local terms energy: -91.028239 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 0.777778 Total energy: -306.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.781232 (E_RNA) where: Base-Base interactions energy: -218.700 where: short stacking energy: -77.006 Base-Backbone interact. energy: -0.482 local terms energy: -93.599501 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 6.665 (S_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: 268 Temperature: 0.822222 Total energy: -307.145791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197396 (E_RNA) where: Base-Base interactions energy: -210.161 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.844 local terms energy: -97.193074 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -24.046 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: 7 ===================================== Write number: 268 Temperature: 0.866667 Total energy: -270.242623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.242623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.584169 (E_RNA) where: Base-Base interactions energy: -183.750 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.045 local terms energy: -90.252028 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 0.911111 Total energy: -263.969241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.969241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.385889 (E_RNA) where: Base-Base interactions energy: -189.252 where: short stacking energy: -74.690 Base-Backbone interact. energy: -0.046 local terms energy: -82.088359 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 7.417 (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: 10 ===================================== Write number: 268 Temperature: 0.955556 Total energy: -278.573127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.573127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.762440 (E_RNA) where: Base-Base interactions energy: -204.679 where: short stacking energy: -78.992 Base-Backbone interact. energy: -0.411 local terms energy: -80.961021 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -223.601198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.601198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.074529 (E_RNA) where: Base-Base interactions energy: -167.727 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.378 local terms energy: -69.932691 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.600000 Total energy: -379.809762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.809762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.985208 (E_RNA) where: Base-Base interactions energy: -270.231 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.000 local terms energy: -109.754463 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -29.323 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: 269 Temperature: 0.644444 Total energy: -345.850566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.883436 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.719 local terms energy: -102.675025 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 0.688889 Total energy: -335.326486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.326486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428053 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -89.866 Base-Backbone interact. energy: -1.063 local terms energy: -90.580350 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -15.363 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: 4 ===================================== Write number: 269 Temperature: 0.733333 Total energy: -313.666657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.531430 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.424 local terms energy: -86.373099 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 0.777778 Total energy: -293.788901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.788901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.936155 (E_RNA) where: Base-Base interactions energy: -216.387 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.919 local terms energy: -85.629389 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 9.147 (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: 269 Temperature: 0.822222 Total energy: -304.144593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.144593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.125345 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -88.921 Base-Backbone interact. energy: -0.282 local terms energy: -94.489017 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 0.866667 Total energy: -288.223232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.223232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.667329 (E_RNA) where: Base-Base interactions energy: -200.131 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.414 local terms energy: -91.122091 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 3.444 (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: 5 ===================================== Write number: 269 Temperature: 0.911111 Total energy: -264.088212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.088212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.268787 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -72.365 Base-Backbone interact. energy: -0.084 local terms energy: -82.711818 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 6.181 (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: 10 ===================================== Write number: 269 Temperature: 0.955556 Total energy: -273.235240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.235240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.031820 (E_RNA) where: Base-Base interactions energy: -204.358 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.622 local terms energy: -75.534087 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -231.043831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.043831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.406515 (E_RNA) where: Base-Base interactions energy: -161.968 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.436 local terms energy: -77.759208 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.600000 Total energy: -385.241606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.440373 (E_RNA) where: Base-Base interactions energy: -272.627 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.000 local terms energy: -112.813352 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -30.749 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: 9 ===================================== Write number: 270 Temperature: 0.644444 Total energy: -343.869824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.869824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.987585 (E_RNA) where: Base-Base interactions energy: -242.515 where: short stacking energy: -98.214 Base-Backbone interact. energy: -1.217 local terms energy: -100.375486 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 0.688889 Total energy: -337.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.428553 (E_RNA) where: Base-Base interactions energy: -247.777 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.998 local terms energy: -88.653469 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -15.675 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 0.733333 Total energy: -319.971023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.971023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.606728 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -91.094 Base-Backbone interact. energy: -1.177 local terms energy: -96.779647 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 0.777778 Total energy: -307.845681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.845681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.817136 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -88.937 Base-Backbone interact. energy: -1.403 local terms energy: -97.622612 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 1.971 (S_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: 270 Temperature: 0.822222 Total energy: -286.255910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.255910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.197591 (E_RNA) where: Base-Base interactions energy: -213.382 where: short stacking energy: -71.028 Base-Backbone interact. energy: 0.284 local terms energy: -83.538722 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 0.866667 Total energy: -265.281960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.281960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.147739 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -72.198 Base-Backbone interact. energy: 0.132 local terms energy: -78.421770 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 6.866 (S_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: 270 Temperature: 0.911111 Total energy: -284.662448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.662448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.282573 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -82.697 Base-Backbone interact. energy: -1.102 local terms energy: -92.877213 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 3.620 (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: 270 Temperature: 0.955556 Total energy: -258.146834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.146834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.449638 (E_RNA) where: Base-Base interactions energy: -188.256 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.876 local terms energy: -76.130211 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -235.005569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.005569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.093512 (E_RNA) where: Base-Base interactions energy: -165.197 where: short stacking energy: -58.814 Base-Backbone interact. energy: -1.284 local terms energy: -78.626882 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.600000 Total energy: -385.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614885 (E_RNA) where: Base-Base interactions energy: -274.783 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.000 local terms energy: -110.832302 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -30.108 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: 9 ===================================== Write number: 271 Temperature: 0.644444 Total energy: -344.993236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.993236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.294759 (E_RNA) where: Base-Base interactions energy: -244.172 where: short stacking energy: -99.887 Base-Backbone interact. energy: -1.529 local terms energy: -99.937784 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 0.688889 Total energy: -342.752826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.752826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.814477 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -93.252 Base-Backbone interact. energy: -1.961 local terms energy: -87.642964 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -18.122 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: 4 ===================================== Write number: 271 Temperature: 0.733333 Total energy: -320.521699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.521699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.650328 (E_RNA) where: Base-Base interactions energy: -227.818 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.833 local terms energy: -94.206822 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 0.777778 Total energy: -302.868647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.868647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.598864 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -90.692 Base-Backbone interact. energy: -1.212 local terms energy: -101.179292 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 0.822222 Total energy: -279.805662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.805662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.536917 (E_RNA) where: Base-Base interactions energy: -193.738 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.302 local terms energy: -90.496476 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 4.731 (S_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: 271 Temperature: 0.866667 Total energy: -278.871560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.717752 (E_RNA) where: Base-Base interactions energy: -200.286 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.757 local terms energy: -86.675111 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 8.846 (S_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: 271 Temperature: 0.911111 Total energy: -266.032079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.032079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674221 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -77.412 Base-Backbone interact. energy: -1.011 local terms energy: -73.601044 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 0.955556 Total energy: -270.451384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.451384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.321952 (E_RNA) where: Base-Base interactions energy: -180.625 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.402 local terms energy: -91.294670 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 1.871 (S_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: 271 Temperature: 1.000000 Total energy: -233.797922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.797922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.112467 (E_RNA) where: Base-Base interactions energy: -175.098 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.615 local terms energy: -67.633567 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.600000 Total energy: -389.333449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.602301 (E_RNA) where: Base-Base interactions energy: -272.739 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.000 local terms energy: -116.863356 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -31.174 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: 272 Temperature: 0.644444 Total energy: -347.898954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.898954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022026 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.565 local terms energy: -97.648232 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 0.688889 Total energy: -337.739721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.739721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.931961 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.618 local terms energy: -88.093573 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -17.964 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: 4 ===================================== Write number: 272 Temperature: 0.733333 Total energy: -315.440478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521911 (E_RNA) where: Base-Base interactions energy: -225.764 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.895 local terms energy: -89.601010 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.081 (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: 5 ===================================== Write number: 272 Temperature: 0.777778 Total energy: -278.449854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.449854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.778069 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.486 local terms energy: -88.972713 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 7.328 (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: 3 ===================================== Write number: 272 Temperature: 0.822222 Total energy: -298.491287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.491287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.600017 (E_RNA) where: Base-Base interactions energy: -198.703 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.371 local terms energy: -101.644552 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 0.866667 Total energy: -270.202035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.202035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.296162 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.781 local terms energy: -72.257733 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 0.911111 Total energy: -274.489593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.489593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.389503 (E_RNA) where: Base-Base interactions energy: -200.563 where: short stacking energy: -62.559 Base-Backbone interact. energy: -1.675 local terms energy: -81.295760 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 0.955556 Total energy: -279.578150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.578150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.949300 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.893 local terms energy: -90.123730 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 3.371 (S_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: 272 Temperature: 1.000000 Total energy: -228.809665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.809665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385092 (E_RNA) where: Base-Base interactions energy: -162.364 where: short stacking energy: -57.203 Base-Backbone interact. energy: -0.149 local terms energy: -75.631473 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.600000 Total energy: -389.788842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.027020 (E_RNA) where: Base-Base interactions energy: -276.632 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.001 local terms energy: -113.394402 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -30.942 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: 2 ===================================== Write number: 273 Temperature: 0.644444 Total energy: -343.890360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.890360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.976388 (E_RNA) where: Base-Base interactions energy: -255.274 where: short stacking energy: -91.294 Base-Backbone interact. energy: -2.460 local terms energy: -86.242019 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -18.088 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: 9 ===================================== Write number: 273 Temperature: 0.688889 Total energy: -343.481078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.481078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.503929 (E_RNA) where: Base-Base interactions energy: -244.776 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.809 local terms energy: -98.481817 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 0.733333 Total energy: -317.304844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.304844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.801344 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -90.853 Base-Backbone interact. energy: -1.074 local terms energy: -89.753638 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 0.777778 Total energy: -279.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.875046 (E_RNA) where: Base-Base interactions energy: -195.544 where: short stacking energy: -74.488 Base-Backbone interact. energy: -0.487 local terms energy: -89.844381 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -16.826 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 0.822222 Total energy: -299.544013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821790 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.250 local terms energy: -101.820592 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 0.866667 Total energy: -287.158266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.158266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.462540 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -71.967 Base-Backbone interact. energy: -1.620 local terms energy: -73.502405 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 0.911111 Total energy: -283.471904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.471904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298008 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.174 local terms energy: -92.086979 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 3.826 (S_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: 273 Temperature: 0.955556 Total energy: -267.887558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.887558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.055924 (E_RNA) where: Base-Base interactions energy: -196.141 where: short stacking energy: -62.405 Base-Backbone interact. energy: -1.993 local terms energy: -78.115901 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -240.177851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.102158 (E_RNA) where: Base-Base interactions energy: -173.299 where: short stacking energy: -64.047 Base-Backbone interact. energy: -1.223 local terms energy: -71.816313 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.600000 Total energy: -389.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.455065 (E_RNA) where: Base-Base interactions energy: -271.631 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.000 local terms energy: -117.823722 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.174 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: 274 Temperature: 0.644444 Total energy: -341.562948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.562948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.617334 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.710 local terms energy: -96.005280 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -17.752 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: 9 ===================================== Write number: 274 Temperature: 0.688889 Total energy: -338.002384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.002384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.152537 (E_RNA) where: Base-Base interactions energy: -239.305 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.450 local terms energy: -99.039707 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 0.733333 Total energy: -320.317161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.317161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.756900 (E_RNA) where: Base-Base interactions energy: -236.585 where: short stacking energy: -93.392 Base-Backbone interact. energy: -1.709 local terms energy: -83.113179 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 0.777778 Total energy: -302.855466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.855466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.104645 (E_RNA) where: Base-Base interactions energy: -213.880 where: short stacking energy: -91.763 Base-Backbone interact. energy: -0.133 local terms energy: -90.269083 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 0.822222 Total energy: -278.775286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.775286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.723230 (E_RNA) where: Base-Base interactions energy: -192.877 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.587 local terms energy: -91.259844 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -17.570 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: 7 ===================================== Write number: 274 Temperature: 0.866667 Total energy: -287.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.131814 (E_RNA) where: Base-Base interactions energy: -201.642 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.010 local terms energy: -88.478940 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 3.008 (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: 10 ===================================== Write number: 274 Temperature: 0.911111 Total energy: -271.177357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.177357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889156 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.624 local terms energy: -69.248732 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -4.349 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 6.712 (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: 6 ===================================== Write number: 274 Temperature: 0.955556 Total energy: -243.262865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.262865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826859 (E_RNA) where: Base-Base interactions energy: -176.545 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.214 local terms energy: -74.255993 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -267.706946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314787 (E_RNA) where: Base-Base interactions energy: -183.674 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.469 local terms energy: -90.172012 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 6.608 (S_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: 0.600000 Total energy: -387.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.977005 (E_RNA) where: Base-Base interactions energy: -279.339 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.000 local terms energy: -108.638026 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -30.448 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: 275 Temperature: 0.644444 Total energy: -342.462961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.781980 (E_RNA) where: Base-Base interactions energy: -252.192 where: short stacking energy: -95.304 Base-Backbone interact. energy: 0.141 local terms energy: -90.730993 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -15.209 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: 9 ===================================== Write number: 275 Temperature: 0.688889 Total energy: -335.131041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.131041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.605150 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -100.989 Base-Backbone interact. energy: 0.300 local terms energy: -94.112843 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 0.733333 Total energy: -335.697487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229348 (E_RNA) where: Base-Base interactions energy: -239.560 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.794 local terms energy: -95.875491 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.532 (S_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: 275 Temperature: 0.777778 Total energy: -299.445015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.408061 (E_RNA) where: Base-Base interactions energy: -215.333 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.465 local terms energy: -85.405232 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 0.822222 Total energy: -286.313167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.313167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617510 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.323 local terms energy: -92.812627 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 6.304 (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: 7 ===================================== Write number: 275 Temperature: 0.866667 Total energy: -281.499529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.219631 (E_RNA) where: Base-Base interactions energy: -193.799 where: short stacking energy: -78.700 Base-Backbone interact. energy: -0.124 local terms energy: -89.857044 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 0.911111 Total energy: -265.205503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.205503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.678376 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -79.723 Base-Backbone interact. energy: -1.082 local terms energy: -70.461072 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 7.473 (S_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: 275 Temperature: 0.955556 Total energy: -251.016606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.016606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.878928 (E_RNA) where: Base-Base interactions energy: -178.164 where: short stacking energy: -72.497 Base-Backbone interact. energy: 0.221 local terms energy: -83.644136 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -283.834504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.834504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.796385 (E_RNA) where: Base-Base interactions energy: -203.481 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.379 local terms energy: -89.936110 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 9.962 (S_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: 0.600000 Total energy: -387.583654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.583654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.852504 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.280 local terms energy: -117.500445 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.090 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: 276 Temperature: 0.644444 Total energy: -350.919580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.919580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924386 (E_RNA) where: Base-Base interactions energy: -252.222 where: short stacking energy: -95.047 Base-Backbone interact. energy: -1.234 local terms energy: -97.468653 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -16.995 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: 4 ===================================== Write number: 276 Temperature: 0.688889 Total energy: -332.484184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.484184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.019897 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.635 local terms energy: -92.319555 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -17.561 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 0.733333 Total energy: -336.200793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.200793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.312769 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.600 local terms energy: -94.974813 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.112 (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: 3 ===================================== Write number: 276 Temperature: 0.777778 Total energy: -304.250681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.250681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.375082 (E_RNA) where: Base-Base interactions energy: -211.173 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.379 local terms energy: -94.787745 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 0.822222 Total energy: -279.460031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.460031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.456760 (E_RNA) where: Base-Base interactions energy: -199.707 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.392 local terms energy: -86.358149 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 6.997 (S_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: 276 Temperature: 0.866667 Total energy: -259.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.721209 (E_RNA) where: Base-Base interactions energy: -195.676 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.417 local terms energy: -70.631369 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 0.911111 Total energy: -271.823103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.823103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.286796 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -81.427 Base-Backbone interact. energy: -0.790 local terms energy: -81.827242 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 0.955556 Total energy: -278.844982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.844982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.864837 (E_RNA) where: Base-Base interactions energy: -209.072 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.792 local terms energy: -78.001081 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 9.020 (S_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: 276 Temperature: 1.000000 Total energy: -267.771310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.771310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.525926 (E_RNA) where: Base-Base interactions energy: -187.445 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.274 local terms energy: -87.307256 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.600000 Total energy: -389.719618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.719618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.759103 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.280 local terms energy: -114.897522 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -32.765 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: 277 Temperature: 0.644444 Total energy: -340.704357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.704357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.865745 (E_RNA) where: Base-Base interactions energy: -240.815 where: short stacking energy: -89.485 Base-Backbone interact. energy: -1.468 local terms energy: -98.582398 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -16.267 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: 4 ===================================== Write number: 277 Temperature: 0.688889 Total energy: -337.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112568 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.465 local terms energy: -90.335617 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 0.733333 Total energy: -332.204218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.299004 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.676 local terms energy: -84.787698 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 0.777778 Total energy: -296.808423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.808423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.158968 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.222 local terms energy: -102.913804 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 0.822222 Total energy: -291.879254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.879254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.121251 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -80.336 Base-Backbone interact. energy: 1.927 local terms energy: -94.622962 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 6.242 (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: 10 ===================================== Write number: 277 Temperature: 0.866667 Total energy: -283.774734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.774734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.438559 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.716 local terms energy: -83.539541 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 6.664 (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: 1 ===================================== Write number: 277 Temperature: 0.911111 Total energy: -292.766214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.766214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.988847 (E_RNA) where: Base-Base interactions energy: -215.372 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.132 local terms energy: -86.484260 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 9.223 (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: 7 ===================================== Write number: 277 Temperature: 0.955556 Total energy: -269.719018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.719018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.464545 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -82.817 Base-Backbone interact. energy: 0.507 local terms energy: -83.337753 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -241.621394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.621394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.130156 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -63.503 Base-Backbone interact. energy: -0.319 local terms energy: -78.227727 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.600000 Total energy: -391.060919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.167787 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.290 local terms energy: -114.359449 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -31.459 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: 2 ===================================== Write number: 278 Temperature: 0.644444 Total energy: -345.064666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.064666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.064666 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.691 local terms energy: -95.685040 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -17.682 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 0.688889 Total energy: -334.810799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.810799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.451043 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.747 local terms energy: -90.918088 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -18.139 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 0.733333 Total energy: -340.871655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.871655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.049184 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -101.742 Base-Backbone interact. energy: -1.196 local terms energy: -98.010396 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 0.777778 Total energy: -296.747355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.747355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.324030 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.336 local terms energy: -97.855081 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -19.499 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 0.822222 Total energy: -283.479592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.479592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.063718 (E_RNA) where: Base-Base interactions energy: -190.520 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.848 local terms energy: -96.360706 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 0.866667 Total energy: -287.323181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.323181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.652367 (E_RNA) where: Base-Base interactions energy: -201.991 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.634 local terms energy: -94.027516 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 9.329 (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: 10 ===================================== Write number: 278 Temperature: 0.911111 Total energy: -278.944292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.944292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.431455 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -82.572 Base-Backbone interact. energy: -1.626 local terms energy: -71.647083 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 7.487 (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: 7 ===================================== Write number: 278 Temperature: 0.955556 Total energy: -276.981437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.981437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.065910 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.594 local terms energy: -85.940974 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 3.084 (S_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: 278 Temperature: 1.000000 Total energy: -237.196316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.196316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.873370 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -65.947 Base-Backbone interact. energy: -0.126 local terms energy: -71.154047 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 10.677 (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: 8 ===================================== Write number: 279 Temperature: 0.600000 Total energy: -384.917394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.056302 (E_RNA) where: Base-Base interactions energy: -272.268 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.213 local terms energy: -113.178131 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.644444 Total energy: -342.207114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.207114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809778 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -95.714 Base-Backbone interact. energy: -1.578 local terms energy: -89.535102 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.603 (S_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: 279 Temperature: 0.688889 Total energy: -348.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.127127 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.757 local terms energy: -93.142851 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -16.785 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: 9 ===================================== Write number: 279 Temperature: 0.733333 Total energy: -327.293911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.293911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.344442 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.429 local terms energy: -95.034638 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 0.777778 Total energy: -295.490529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.490529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.673483 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.291 local terms energy: -90.975473 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 10.183 (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: 3 ===================================== Write number: 279 Temperature: 0.822222 Total energy: -296.262521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.262521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.596427 (E_RNA) where: Base-Base interactions energy: -205.893 where: short stacking energy: -86.519 Base-Backbone interact. energy: 0.884 local terms energy: -94.456346 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 0.866667 Total energy: -298.346776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.346776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.482968 (E_RNA) where: Base-Base interactions energy: -210.963 where: short stacking energy: -72.462 Base-Backbone interact. energy: -1.456 local terms energy: -95.063158 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 9.136 (S_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: 279 Temperature: 0.911111 Total energy: -270.781414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.890613 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.092 local terms energy: -88.613493 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 3.109 (S_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: 0.955556 Total energy: -283.822398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.822398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.928795 (E_RNA) where: Base-Base interactions energy: -211.850 where: short stacking energy: -77.389 Base-Backbone interact. energy: 1.841 local terms energy: -80.990462 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -243.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.171668 (E_RNA) where: Base-Base interactions energy: -176.189 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.116 local terms energy: -78.010961 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.600000 Total energy: -386.541085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.541085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.667352 (E_RNA) where: Base-Base interactions energy: -275.920 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.013 local terms energy: -110.734446 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -31.157 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: 4 ===================================== Write number: 280 Temperature: 0.644444 Total energy: -339.885623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.885623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479292 (E_RNA) where: Base-Base interactions energy: -246.894 where: short stacking energy: -97.278 Base-Backbone interact. energy: -1.725 local terms energy: -91.861049 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -16.230 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 0.688889 Total energy: -338.573110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.573110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.606900 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.692 local terms energy: -93.106113 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -17.368 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: 280 Temperature: 0.733333 Total energy: -340.180928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.180928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.336321 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.746 local terms energy: -99.633919 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 0.777778 Total energy: -297.731291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315437 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -80.329 Base-Backbone interact. energy: -0.561 local terms energy: -97.328100 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 0.822222 Total energy: -287.232557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.232557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.037095 (E_RNA) where: Base-Base interactions energy: -209.157 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.429 local terms energy: -84.450732 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 6.805 (S_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: 280 Temperature: 0.866667 Total energy: -294.448391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.448391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041367 (E_RNA) where: Base-Base interactions energy: -212.241 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.747 local terms energy: -90.052923 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 8.593 (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: 7 ===================================== Write number: 280 Temperature: 0.911111 Total energy: -277.143828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.143828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.166998 (E_RNA) where: Base-Base interactions energy: -194.188 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.652 local terms energy: -85.326575 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 3.023 (S_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: 280 Temperature: 0.955556 Total energy: -264.248130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.248130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.295058 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.078 local terms energy: -75.561597 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -273.866996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.866996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.302434 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -79.271 Base-Backbone interact. energy: -1.178 local terms energy: -72.440083 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 7.435 (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: 281 Temperature: 0.600000 Total energy: -385.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.178641 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -118.586 Base-Backbone interact. energy: -0.005 local terms energy: -112.400533 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -31.770 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: 4 ===================================== Write number: 281 Temperature: 0.644444 Total energy: -340.897100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.897100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.606429 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -91.300 Base-Backbone interact. energy: -1.561 local terms energy: -95.717246 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -17.057 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: 3, replica: 2 ===================================== Write number: 281 Temperature: 0.688889 Total energy: -343.491778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.491778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576365 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.985 local terms energy: -90.460931 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -17.456 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: 9 ===================================== Write number: 281 Temperature: 0.733333 Total energy: -342.191695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.330512 (E_RNA) where: Base-Base interactions energy: -245.694 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.596 local terms energy: -96.039935 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -19.422 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: 3 ===================================== Write number: 281 Temperature: 0.777778 Total energy: -299.178299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.178299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.628608 (E_RNA) where: Base-Base interactions energy: -203.573 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.599 local terms energy: -96.777079 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 0.822222 Total energy: -296.533740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.319348 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.942 local terms energy: -92.120751 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 0.866667 Total energy: -288.140787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.140787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.675099 (E_RNA) where: Base-Base interactions energy: -210.363 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.175 local terms energy: -86.137471 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 8.534 (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: 7 ===================================== Write number: 281 Temperature: 0.911111 Total energy: -275.869738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.869738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.731308 (E_RNA) where: Base-Base interactions energy: -197.291 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.390 local terms energy: -86.049745 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 7.862 (S_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: 281 Temperature: 0.955556 Total energy: -265.772553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.772553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242916 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.046 local terms energy: -78.941153 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -273.287998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.287998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.182360 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -77.048 Base-Backbone interact. energy: -0.942 local terms energy: -72.308512 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -11.472 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: 8 ===================================== Write number: 282 Temperature: 0.600000 Total energy: -382.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937728 (E_RNA) where: Base-Base interactions energy: -273.005 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.001 local terms energy: -109.931832 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -30.088 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: 4 ===================================== Write number: 282 Temperature: 0.644444 Total energy: -338.357184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.357184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.959231 (E_RNA) where: Base-Base interactions energy: -242.354 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.241 local terms energy: -96.364735 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -18.588 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 0.688889 Total energy: -339.652313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.652313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.968436 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.520 local terms energy: -104.585622 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -20.469 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 0.733333 Total energy: -333.668050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.710727 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -86.585 Base-Backbone interact. energy: -1.754 local terms energy: -92.712819 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -15.066 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: 282 Temperature: 0.777778 Total energy: -297.233432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.789703 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -73.356 Base-Backbone interact. energy: -1.568 local terms energy: -89.835611 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 0.822222 Total energy: -307.996210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.996210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.770565 (E_RNA) where: Base-Base interactions energy: -211.949 where: short stacking energy: -94.661 Base-Backbone interact. energy: -0.260 local terms energy: -97.561913 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 1.774 (S_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: 282 Temperature: 0.866667 Total energy: -285.267524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.267524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.950226 (E_RNA) where: Base-Base interactions energy: -200.128 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.964 local terms energy: -88.857658 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 4.683 (S_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: 0.911111 Total energy: -287.369055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.369055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.791709 (E_RNA) where: Base-Base interactions energy: -205.963 where: short stacking energy: -89.529 Base-Backbone interact. energy: -0.771 local terms energy: -90.057530 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 9.423 (S_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: 282 Temperature: 0.955556 Total energy: -264.373951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.373951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.200088 (E_RNA) where: Base-Base interactions energy: -200.917 where: short stacking energy: -83.220 Base-Backbone interact. energy: 3.080 local terms energy: -73.363098 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 6.826 (S_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: 282 Temperature: 1.000000 Total energy: -248.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.837982 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.275 local terms energy: -74.038655 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 6.786 (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: 8 ===================================== Write number: 283 Temperature: 0.600000 Total energy: -384.881934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029650 (E_RNA) where: Base-Base interactions energy: -275.530 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.042 local terms energy: -109.457659 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -30.589 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: 9 ===================================== Write number: 283 Temperature: 0.644444 Total energy: -336.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.752715 (E_RNA) where: Base-Base interactions energy: -236.118 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.648 local terms energy: -99.986701 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -19.878 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: 4 ===================================== Write number: 283 Temperature: 0.688889 Total energy: -343.428847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.428847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.603609 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.519 local terms energy: -98.544156 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 1.175 (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: 2 ===================================== Write number: 283 Temperature: 0.733333 Total energy: -333.909019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.909019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.178499 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.642 local terms energy: -87.865045 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -16.766 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: 283 Temperature: 0.777778 Total energy: -290.776661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.776661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.005431 (E_RNA) where: Base-Base interactions energy: -213.458 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.156 local terms energy: -86.055162 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 0.822222 Total energy: -295.498633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.498633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.490421 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.220 local terms energy: -97.914532 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 1.992 (S_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: 283 Temperature: 0.866667 Total energy: -281.844342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.844342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.031379 (E_RNA) where: Base-Base interactions energy: -203.943 where: short stacking energy: -88.636 Base-Backbone interact. energy: 1.021 local terms energy: -86.109277 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 7.187 (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: 10 ===================================== Write number: 283 Temperature: 0.911111 Total energy: -272.954469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.646206 (E_RNA) where: Base-Base interactions energy: -206.019 where: short stacking energy: -78.262 Base-Backbone interact. energy: -1.727 local terms energy: -73.853986 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 0.955556 Total energy: -286.573508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.573508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.922978 (E_RNA) where: Base-Base interactions energy: -202.457 where: short stacking energy: -88.876 Base-Backbone interact. energy: -0.401 local terms energy: -93.065230 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 9.349 (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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -252.053397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.053397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.195879 (E_RNA) where: Base-Base interactions energy: -179.560 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.513 local terms energy: -80.122803 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 8.142 (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: 8 ===================================== Write number: 284 Temperature: 0.600000 Total energy: -390.370499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.370499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.420426 (E_RNA) where: Base-Base interactions energy: -277.407 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.043 local terms energy: -112.970376 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -29.186 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: 9 ===================================== Write number: 284 Temperature: 0.644444 Total energy: -339.216104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.333357 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.797 local terms energy: -93.203881 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -19.338 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 0.688889 Total energy: -341.293124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.293124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.293124 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.365 local terms energy: -97.319027 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -15.562 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: 284 Temperature: 0.733333 Total energy: -339.016493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.016493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.957880 (E_RNA) where: Base-Base interactions energy: -246.721 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.636 local terms energy: -92.600518 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.941 (S_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: 284 Temperature: 0.777778 Total energy: -297.793954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.976883 (E_RNA) where: Base-Base interactions energy: -203.664 where: short stacking energy: -85.580 Base-Backbone interact. energy: -1.256 local terms energy: -94.122814 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 0.822222 Total energy: -299.038733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.038733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.094940 (E_RNA) where: Base-Base interactions energy: -225.057 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.363 local terms energy: -82.757643 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 0.866667 Total energy: -296.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524087 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -85.283 Base-Backbone interact. energy: -1.432 local terms energy: -77.354126 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 7.514 (S_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: 0.911111 Total energy: -291.671523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.671523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.646746 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.229 local terms energy: -88.963954 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 5.975 (S_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: 284 Temperature: 0.955556 Total energy: -270.668163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.668163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.114289 (E_RNA) where: Base-Base interactions energy: -194.809 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.612 local terms energy: -82.786409 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -250.613226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.559221 (E_RNA) where: Base-Base interactions energy: -183.250 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.690 local terms energy: -74.912772 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.600000 Total energy: -382.922237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.323018 (E_RNA) where: Base-Base interactions energy: -271.311 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.005 local terms energy: -112.716796 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.644444 Total energy: -345.747101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.747101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.781575 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -95.825 Base-Backbone interact. energy: -1.088 local terms energy: -94.807257 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -16.801 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: 9 ===================================== Write number: 285 Temperature: 0.688889 Total energy: -327.006070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.006070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138200 (E_RNA) where: Base-Base interactions energy: -234.229 where: short stacking energy: -94.573 Base-Backbone interact. energy: -0.695 local terms energy: -92.214434 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -14.640 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: 4 ===================================== Write number: 285 Temperature: 0.733333 Total energy: -339.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534466 (E_RNA) where: Base-Base interactions energy: -248.720 where: short stacking energy: -93.821 Base-Backbone interact. energy: 0.832 local terms energy: -92.646110 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.998 (S_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: 285 Temperature: 0.777778 Total energy: -311.937920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.937920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.574279 (E_RNA) where: Base-Base interactions energy: -215.133 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.869 local terms energy: -96.571653 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -20.422 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 0.822222 Total energy: -293.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.843723 (E_RNA) where: Base-Base interactions energy: -209.060 where: short stacking energy: -74.110 Base-Backbone interact. energy: -1.184 local terms energy: -91.346956 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 0.866667 Total energy: -278.719173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.719173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.477011 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.699 local terms energy: -84.400405 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 0.911111 Total energy: -293.833186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.019698 (E_RNA) where: Base-Base interactions energy: -215.995 where: short stacking energy: -85.384 Base-Backbone interact. energy: -0.133 local terms energy: -82.891053 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.131 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: 5 ===================================== Write number: 285 Temperature: 0.955556 Total energy: -280.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.513270 (E_RNA) where: Base-Base interactions energy: -206.273 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.267 local terms energy: -85.576604 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -255.968492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.968492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.706700 (E_RNA) where: Base-Base interactions energy: -181.159 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.238 local terms energy: -81.542043 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.600000 Total energy: -378.711179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.724020 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.045 local terms energy: -109.419060 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.644444 Total energy: -347.850855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035581 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -96.382 Base-Backbone interact. energy: -0.468 local terms energy: -96.560580 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -17.756 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 0.688889 Total energy: -333.152067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.152067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.962216 (E_RNA) where: Base-Base interactions energy: -245.207 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.664 local terms energy: -88.090809 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.810 (S_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: 286 Temperature: 0.733333 Total energy: -333.415364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.415364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.723172 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.510 local terms energy: -91.563786 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 0.777778 Total energy: -306.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.354331 (E_RNA) where: Base-Base interactions energy: -209.672 where: short stacking energy: -87.407 Base-Backbone interact. energy: -1.169 local terms energy: -97.513051 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 1.825 (S_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: 286 Temperature: 0.822222 Total energy: -285.499567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.413497 (E_RNA) where: Base-Base interactions energy: -207.842 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.160 local terms energy: -84.063904 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 0.866667 Total energy: -299.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.059465 (E_RNA) where: Base-Base interactions energy: -203.893 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.063 local terms energy: -100.102951 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 4.959 (S_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: 286 Temperature: 0.911111 Total energy: -277.522723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.522723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.426282 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -76.359 Base-Backbone interact. energy: -1.095 local terms energy: -87.471814 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -12.101 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 0.955556 Total energy: -266.325381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.325381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.683459 (E_RNA) where: Base-Base interactions energy: -190.510 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.085 local terms energy: -85.088097 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 9.358 (S_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: 286 Temperature: 1.000000 Total energy: -242.673433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.673433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.782931 (E_RNA) where: Base-Base interactions energy: -176.457 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.038 local terms energy: -72.288495 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 6.109 (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: 8 ===================================== Write number: 287 Temperature: 0.600000 Total energy: -382.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937713 (E_RNA) where: Base-Base interactions energy: -272.646 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.001 local terms energy: -111.052629 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.644444 Total energy: -353.759492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.759492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831212 (E_RNA) where: Base-Base interactions energy: -249.407 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.651 local terms energy: -106.935063 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 0.688889 Total energy: -345.957928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.957928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229953 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -95.001 Base-Backbone interact. energy: -0.840 local terms energy: -93.362985 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -14.597 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 0.733333 Total energy: -332.103948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.103948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.141894 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.622 local terms energy: -91.979482 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -15.212 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: 3 ===================================== Write number: 287 Temperature: 0.777778 Total energy: -305.485289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.485289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.580329 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.391 local terms energy: -94.238026 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 1.095 (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: 1 ===================================== Write number: 287 Temperature: 0.822222 Total energy: -286.320319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.320319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.747833 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -70.337 Base-Backbone interact. energy: -0.868 local terms energy: -86.826805 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 0.866667 Total energy: -286.692460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.692460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.704469 (E_RNA) where: Base-Base interactions energy: -203.723 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.072 local terms energy: -88.908846 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 6.012 (S_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: 287 Temperature: 0.911111 Total energy: -291.337625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.337625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.345829 (E_RNA) where: Base-Base interactions energy: -201.429 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.712 local terms energy: -99.242176 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 0.955556 Total energy: -276.704029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.704029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.798828 (E_RNA) where: Base-Base interactions energy: -200.241 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.320 local terms energy: -83.237303 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -16.689 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -244.973289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.973289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.599553 (E_RNA) where: Base-Base interactions energy: -168.114 where: short stacking energy: -80.371 Base-Backbone interact. energy: 0.624 local terms energy: -83.109716 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -15.525 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.600000 Total energy: -377.716311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.783221 (E_RNA) where: Base-Base interactions energy: -265.492 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.001 local terms energy: -113.060381 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.644444 Total energy: -337.257415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.257415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.683357 (E_RNA) where: Base-Base interactions energy: -242.217 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.814 local terms energy: -95.652260 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 1.426 (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: 9 ===================================== Write number: 288 Temperature: 0.688889 Total energy: -341.145517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.288167 (E_RNA) where: Base-Base interactions energy: -247.509 where: short stacking energy: -101.778 Base-Backbone interact. energy: -0.782 local terms energy: -94.008137 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 0.733333 Total energy: -342.520893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.520893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.708757 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -96.259 Base-Backbone interact. energy: -1.015 local terms energy: -93.829237 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -16.612 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: 1 ===================================== Write number: 288 Temperature: 0.777778 Total energy: -289.272084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.272084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.462467 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.344 local terms energy: -92.531582 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 0.822222 Total energy: -297.876736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.876736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.326141 (E_RNA) where: Base-Base interactions energy: -208.171 where: short stacking energy: -86.554 Base-Backbone interact. energy: 0.506 local terms energy: -91.661503 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 1.449 (S_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: 288 Temperature: 0.866667 Total energy: -282.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.959853 (E_RNA) where: Base-Base interactions energy: -207.286 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.989 local terms energy: -84.380309 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 0.911111 Total energy: -286.528725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.528725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.314053 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.077 local terms energy: -90.146263 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 4.785 (S_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: 288 Temperature: 0.955556 Total energy: -274.882764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.882764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.238827 (E_RNA) where: Base-Base interactions energy: -198.872 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.231 local terms energy: -83.135630 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -17.960 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -242.293571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.293571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.354312 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.967 local terms energy: -83.157075 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -13.310 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.600000 Total energy: -379.863553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.863553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.000521 (E_RNA) where: Base-Base interactions energy: -267.463 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.002 local terms energy: -112.535527 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -29.788 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: 9 ===================================== Write number: 289 Temperature: 0.644444 Total energy: -340.211128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.211128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.237393 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.860 local terms energy: -99.902295 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 0.688889 Total energy: -335.397738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.397738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.442166 (E_RNA) where: Base-Base interactions energy: -244.231 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.818 local terms energy: -91.393682 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 1.044 (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: 2 ===================================== Write number: 289 Temperature: 0.733333 Total energy: -337.486119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.486119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.726565 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -93.126 Base-Backbone interact. energy: 0.176 local terms energy: -94.884118 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -14.987 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: 1 ===================================== Write number: 289 Temperature: 0.777778 Total energy: -293.795455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.795455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.635018 (E_RNA) where: Base-Base interactions energy: -208.353 where: short stacking energy: -77.266 Base-Backbone interact. energy: -0.638 local terms energy: -95.050682 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 0.822222 Total energy: -283.014277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.014277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.784147 (E_RNA) where: Base-Base interactions energy: -200.958 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.360 local terms energy: -89.813077 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 0.866667 Total energy: -292.879682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.182027 (E_RNA) where: Base-Base interactions energy: -203.044 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.417 local terms energy: -90.720817 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 1.302 (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: 10 ===================================== Write number: 289 Temperature: 0.911111 Total energy: -273.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617470 (E_RNA) where: Base-Base interactions energy: -212.402 where: short stacking energy: -92.002 Base-Backbone interact. energy: 0.896 local terms energy: -70.112003 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 7.999 (S_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: 289 Temperature: 0.955556 Total energy: -284.884663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.622513 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -81.439 Base-Backbone interact. energy: -0.004 local terms energy: -86.851692 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 4.738 (S_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: 289 Temperature: 1.000000 Total energy: -242.436287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.436287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.945596 (E_RNA) where: Base-Base interactions energy: -179.284 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.405 local terms energy: -69.257004 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 6.509 (S_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: 290 Temperature: 0.600000 Total energy: -386.497356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.497356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008108 (E_RNA) where: Base-Base interactions energy: -272.304 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.001 local terms energy: -114.703747 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -31.882 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.644444 Total energy: -338.654110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.654110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757648 (E_RNA) where: Base-Base interactions energy: -237.846 where: short stacking energy: -98.411 Base-Backbone interact. energy: -1.037 local terms energy: -100.213521 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 0.688889 Total energy: -345.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.745888 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.637 local terms energy: -99.232784 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -14.718 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: 4 ===================================== Write number: 290 Temperature: 0.733333 Total energy: -334.977608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.977608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399126 (E_RNA) where: Base-Base interactions energy: -241.804 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.469 local terms energy: -95.187785 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 2.422 (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: 5 ===================================== Write number: 290 Temperature: 0.777778 Total energy: -293.484835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.484835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385155 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.156 local terms energy: -96.777037 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 8.900 (S_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: 290 Temperature: 0.822222 Total energy: -282.313056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.313056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.207133 (E_RNA) where: Base-Base interactions energy: -196.340 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.304 local terms energy: -95.177114 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 0.866667 Total energy: -275.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.639888 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -73.711 Base-Backbone interact. energy: -1.530 local terms energy: -75.080984 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -11.415 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: 3 ===================================== Write number: 290 Temperature: 0.911111 Total energy: -291.621850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419616 (E_RNA) where: Base-Base interactions energy: -200.477 where: short stacking energy: -76.760 Base-Backbone interact. energy: -1.724 local terms energy: -91.218089 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 1.798 (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: 7 ===================================== Write number: 290 Temperature: 0.955556 Total energy: -283.553200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.553200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.137332 (E_RNA) where: Base-Base interactions energy: -192.784 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.245 local terms energy: -95.108191 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -20.349 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -230.790540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.790540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.264819 (E_RNA) where: Base-Base interactions energy: -166.199 where: short stacking energy: -58.822 Base-Backbone interact. energy: 0.052 local terms energy: -72.118498 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 7.474 (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: 8 ===================================== Write number: 291 Temperature: 0.600000 Total energy: -385.596656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834011 (E_RNA) where: Base-Base interactions energy: -272.433 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.044 local terms energy: -113.356500 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -32.719 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: 2 ===================================== Write number: 291 Temperature: 0.644444 Total energy: -353.045331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.045331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.098045 (E_RNA) where: Base-Base interactions energy: -255.252 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.617 local terms energy: -97.229062 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -16.778 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: 291 Temperature: 0.688889 Total energy: -331.373588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.373588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.021617 (E_RNA) where: Base-Base interactions energy: -235.637 where: short stacking energy: -97.904 Base-Backbone interact. energy: -1.444 local terms energy: -95.423304 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 0.733333 Total energy: -328.974940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.974940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.722117 (E_RNA) where: Base-Base interactions energy: -243.605 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.985 local terms energy: -87.132237 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -18.977 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 0.777778 Total energy: -300.681567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.681567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.797473 (E_RNA) where: Base-Base interactions energy: -214.911 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.487 local terms energy: -96.400192 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 11.116 (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: 10 ===================================== Write number: 291 Temperature: 0.822222 Total energy: -285.935816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.935816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.534354 (E_RNA) where: Base-Base interactions energy: -210.302 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.472 local terms energy: -81.760067 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -16.723 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: 1 ===================================== Write number: 291 Temperature: 0.866667 Total energy: -289.322244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.322244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.010058 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.671 local terms energy: -93.753890 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 0.911111 Total energy: -295.288448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.189030 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.561 local terms energy: -92.845356 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 1.901 (S_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: 291 Temperature: 0.955556 Total energy: -281.524325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.524325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.750379 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -78.324 Base-Backbone interact. energy: -0.742 local terms energy: -88.865254 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 5.226 (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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -236.244461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.244461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.717828 (E_RNA) where: Base-Base interactions energy: -170.716 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.167 local terms energy: -69.834744 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 4.473 (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: 292 Temperature: 0.600000 Total energy: -359.526685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.526685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.587663 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -97.977 Base-Backbone interact. energy: 0.072 local terms energy: -99.841762 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -18.370 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.644444 Total energy: -385.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.340362 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.380 local terms energy: -116.761659 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 0.688889 Total energy: -339.206993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.206993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.223157 (E_RNA) where: Base-Base interactions energy: -242.480 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.742 local terms energy: -97.673015 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 0.733333 Total energy: -335.688969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.688969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.426223 (E_RNA) where: Base-Base interactions energy: -234.505 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.886 local terms energy: -103.035251 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 2.737 (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: 5 ===================================== Write number: 292 Temperature: 0.777778 Total energy: -299.250464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.250464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194863 (E_RNA) where: Base-Base interactions energy: -213.489 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.693 local terms energy: -93.013512 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 7.944 (S_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: 0.822222 Total energy: -294.118766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.118766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745864 (E_RNA) where: Base-Base interactions energy: -213.663 where: short stacking energy: -87.045 Base-Backbone interact. energy: -1.485 local terms energy: -85.598342 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 6.627 (S_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: 0.866667 Total energy: -301.431683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.431683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.495358 (E_RNA) where: Base-Base interactions energy: -214.958 where: short stacking energy: -94.163 Base-Backbone interact. energy: -1.585 local terms energy: -85.952034 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 1.064 (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: 1 ===================================== Write number: 292 Temperature: 0.911111 Total energy: -290.577614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.577614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.227082 (E_RNA) where: Base-Base interactions energy: -210.695 where: short stacking energy: -79.030 Base-Backbone interact. energy: -0.539 local terms energy: -87.893441 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 0.955556 Total energy: -292.789159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.789159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.613558 (E_RNA) where: Base-Base interactions energy: -206.448 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.637 local terms energy: -90.527815 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 4.824 (S_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: 292 Temperature: 1.000000 Total energy: -222.190563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.190563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.740269 (E_RNA) where: Base-Base interactions energy: -157.746 where: short stacking energy: -62.522 Base-Backbone interact. energy: 0.654 local terms energy: -75.648457 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -4.001 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 10.550 (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: 2 ===================================== Write number: 293 Temperature: 0.600000 Total energy: -354.983581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.983581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.029421 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -98.140 Base-Backbone interact. energy: 0.036 local terms energy: -96.299245 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.794 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: 293 Temperature: 0.644444 Total energy: -376.897037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.766612 (E_RNA) where: Base-Base interactions energy: -264.765 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.401 local terms energy: -112.600762 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -30.462 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 0.688889 Total energy: -340.146661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.521249 (E_RNA) where: Base-Base interactions energy: -247.445 where: short stacking energy: -102.435 Base-Backbone interact. energy: -0.412 local terms energy: -93.118912 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 0.733333 Total energy: -342.092591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.092591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.014084 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.383 local terms energy: -94.392010 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 1.921 (S_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: 293 Temperature: 0.777778 Total energy: -302.454628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.454628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.764307 (E_RNA) where: Base-Base interactions energy: -217.288 where: short stacking energy: -89.317 Base-Backbone interact. energy: 0.231 local terms energy: -93.707479 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 8.310 (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: 3 ===================================== Write number: 293 Temperature: 0.822222 Total energy: -316.259260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.259260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.586308 (E_RNA) where: Base-Base interactions energy: -219.542 where: short stacking energy: -93.211 Base-Backbone interact. energy: 0.957 local terms energy: -99.001461 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 1.327 (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: 10 ===================================== Write number: 293 Temperature: 0.866667 Total energy: -290.820353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.820353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.061342 (E_RNA) where: Base-Base interactions energy: -203.588 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.991 local terms energy: -92.482770 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 6.241 (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: 293 Temperature: 0.911111 Total energy: -294.228794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.228794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498351 (E_RNA) where: Base-Base interactions energy: -208.740 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.203 local terms energy: -89.555703 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 4.270 (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: 1 ===================================== Write number: 293 Temperature: 0.955556 Total energy: -294.602144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.602144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.128688 (E_RNA) where: Base-Base interactions energy: -210.675 where: short stacking energy: -84.781 Base-Backbone interact. energy: -1.121 local terms energy: -91.909596 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -219.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.909054 (E_RNA) where: Base-Base interactions energy: -158.683 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.429 local terms energy: -65.046127 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 4.123 (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: 8 ===================================== Write number: 294 Temperature: 0.600000 Total energy: -384.319180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.319180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.822486 (E_RNA) where: Base-Base interactions energy: -269.741 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.728 local terms energy: -114.353386 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -30.924 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.644444 Total energy: -351.492925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.492925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.659470 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.614 local terms energy: -98.979014 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -17.526 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: 9 ===================================== Write number: 294 Temperature: 0.688889 Total energy: -341.949909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.949909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.039916 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -101.560 Base-Backbone interact. energy: -1.089 local terms energy: -97.073971 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 0.733333 Total energy: -319.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673944 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -86.509 Base-Backbone interact. energy: -1.138 local terms energy: -95.313342 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 2.099 (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: 294 Temperature: 0.777778 Total energy: -317.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787936 (E_RNA) where: Base-Base interactions energy: -218.835 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.121 local terms energy: -99.832557 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 1.080 (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: 294 Temperature: 0.822222 Total energy: -295.558988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.558988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.395499 (E_RNA) where: Base-Base interactions energy: -210.318 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.997 local terms energy: -93.079969 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 8.837 (S_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: 294 Temperature: 0.866667 Total energy: -291.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.532668 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.781 local terms energy: -96.396373 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 4.702 (S_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: 0.911111 Total energy: -271.754196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.754196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.945438 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -83.193 Base-Backbone interact. energy: -1.417 local terms energy: -79.515151 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 8.191 (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: 1 ===================================== Write number: 294 Temperature: 0.955556 Total energy: -283.973115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.973115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.284564 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -79.068 Base-Backbone interact. energy: -1.189 local terms energy: -88.146472 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -221.561058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.448250 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -67.361 Base-Backbone interact. energy: 0.250 local terms energy: -81.642952 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.600000 Total energy: -386.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.370326 (E_RNA) where: Base-Base interactions energy: -275.141 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.041 local terms energy: -111.792865 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.644444 Total energy: -353.461006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.547419 (E_RNA) where: Base-Base interactions energy: -258.331 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.702 local terms energy: -94.515057 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -16.133 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 0.688889 Total energy: -339.541579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.962149 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -102.158 Base-Backbone interact. energy: 1.324 local terms energy: -97.472085 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 0.733333 Total energy: -313.670616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.670616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.904655 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.130 local terms energy: -99.210655 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 1.234 (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: 4 ===================================== Write number: 295 Temperature: 0.777778 Total energy: -323.477185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.731939 (E_RNA) where: Base-Base interactions energy: -236.561 where: short stacking energy: -89.767 Base-Backbone interact. energy: -1.040 local terms energy: -88.130926 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 2.255 (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: 5 ===================================== Write number: 295 Temperature: 0.822222 Total energy: -294.904780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.321554 (E_RNA) where: Base-Base interactions energy: -205.201 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.327 local terms energy: -99.793397 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 10.417 (S_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: 295 Temperature: 0.866667 Total energy: -301.804613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.804613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.500504 (E_RNA) where: Base-Base interactions energy: -207.336 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.110 local terms energy: -98.055263 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 3.696 (S_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: 295 Temperature: 0.911111 Total energy: -291.917298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.917298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.869312 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.395 local terms energy: -89.256306 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 0.955556 Total energy: -284.569679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.569679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.194230 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.654 local terms energy: -82.825595 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -14.432 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -237.657133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.657133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.682984 (E_RNA) where: Base-Base interactions energy: -167.332 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.509 local terms energy: -83.842362 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 14.026 (S_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: 296 Temperature: 0.600000 Total energy: -389.576907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647871 (E_RNA) where: Base-Base interactions energy: -276.433 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.238 local terms energy: -113.579296 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.644444 Total energy: -347.524754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.524754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.726805 (E_RNA) where: Base-Base interactions energy: -253.194 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.354 local terms energy: -94.179135 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -14.806 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 0.688889 Total energy: -336.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567538 (E_RNA) where: Base-Base interactions energy: -243.314 where: short stacking energy: -99.085 Base-Backbone interact. energy: -1.835 local terms energy: -92.243905 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 0.733333 Total energy: -313.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.567704 (E_RNA) where: Base-Base interactions energy: -211.829 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.063 local terms energy: -103.675117 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 1.601 (S_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: 296 Temperature: 0.777778 Total energy: -321.187557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.436626 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -90.916 Base-Backbone interact. energy: 0.789 local terms energy: -87.133208 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 2.249 (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: 5 ===================================== Write number: 296 Temperature: 0.822222 Total energy: -288.437263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.437263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.011203 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.602 local terms energy: -90.562029 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 10.574 (S_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: 296 Temperature: 0.866667 Total energy: -292.424564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.424564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.220713 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.390 local terms energy: -98.294704 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 7.796 (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: 7 ===================================== Write number: 296 Temperature: 0.911111 Total energy: -291.481753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.481753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.684341 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.920 local terms energy: -95.968850 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 5.203 (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: 10 ===================================== Write number: 296 Temperature: 0.955556 Total energy: -278.021971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.021971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.709555 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -77.060 Base-Backbone interact. energy: 0.665 local terms energy: -88.801926 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -243.474643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.474643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.814039 (E_RNA) where: Base-Base interactions energy: -171.231 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.833 local terms energy: -77.801601 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.600000 Total energy: -386.639349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.639349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.736848 (E_RNA) where: Base-Base interactions energy: -271.437 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.280 local terms energy: -115.063817 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.644444 Total energy: -343.505122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.586694 (E_RNA) where: Base-Base interactions energy: -250.030 where: short stacking energy: -102.468 Base-Backbone interact. energy: -1.431 local terms energy: -93.160552 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 0.688889 Total energy: -349.745892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.745892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.840681 (E_RNA) where: Base-Base interactions energy: -251.933 where: short stacking energy: -98.289 Base-Backbone interact. energy: 0.322 local terms energy: -98.229823 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -18.011 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: 4 ===================================== Write number: 297 Temperature: 0.733333 Total energy: -326.680897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.680897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.440275 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.718 local terms energy: -91.887080 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 0.777778 Total energy: -319.524888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.524888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.864187 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.985 local terms energy: -101.077188 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 1.339 (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: 1 ===================================== Write number: 297 Temperature: 0.822222 Total energy: -304.045562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.045562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.239501 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -74.845 Base-Backbone interact. energy: -0.991 local terms energy: -100.870010 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 0.866667 Total energy: -277.069555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.069555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.382068 (E_RNA) where: Base-Base interactions energy: -202.034 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.467 local terms energy: -88.880998 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 14.313 (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: 10 ===================================== Write number: 297 Temperature: 0.911111 Total energy: -279.644601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.644601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.244775 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -83.151 Base-Backbone interact. energy: 0.231 local terms energy: -84.306382 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 6.600 (S_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: 297 Temperature: 0.955556 Total energy: -282.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.599753 (E_RNA) where: Base-Base interactions energy: -202.989 where: short stacking energy: -80.199 Base-Backbone interact. energy: -0.263 local terms energy: -84.347728 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 4.871 (S_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: 297 Temperature: 1.000000 Total energy: -236.028498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.028498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.080540 (E_RNA) where: Base-Base interactions energy: -165.427 where: short stacking energy: -77.465 Base-Backbone interact. energy: -0.492 local terms energy: -78.997462 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.600000 Total energy: -389.621058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.621058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.783321 (E_RNA) where: Base-Base interactions energy: -277.639 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.000 local terms energy: -112.143604 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -30.343 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: 9 ===================================== Write number: 298 Temperature: 0.644444 Total energy: -342.776895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.832097 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.604 local terms energy: -99.180634 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 0.688889 Total energy: -334.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.800893 (E_RNA) where: Base-Base interactions energy: -250.232 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.346 local terms energy: -85.625628 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 0.733333 Total energy: -344.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.141861 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.627 local terms energy: -92.185282 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -16.827 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: 1 ===================================== Write number: 298 Temperature: 0.777778 Total energy: -304.738686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.738686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.794771 (E_RNA) where: Base-Base interactions energy: -219.246 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.330 local terms energy: -92.218368 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 7.056 (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: 298 Temperature: 0.822222 Total energy: -291.249534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.249534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.476255 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -87.786 Base-Backbone interact. energy: 0.809 local terms energy: -89.575070 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 1.227 (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: 10 ===================================== Write number: 298 Temperature: 0.866667 Total energy: -289.762257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753186 (E_RNA) where: Base-Base interactions energy: -210.984 where: short stacking energy: -87.821 Base-Backbone interact. energy: -1.798 local terms energy: -83.970665 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 6.991 (S_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: 0.911111 Total energy: -274.206368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.206368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.686792 (E_RNA) where: Base-Base interactions energy: -203.822 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.414 local terms energy: -79.450901 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 9.480 (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: 7 ===================================== Write number: 298 Temperature: 0.955556 Total energy: -288.040568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.040568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.123007 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.773 local terms energy: -89.908471 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 5.082 (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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -239.937808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.363601 (E_RNA) where: Base-Base interactions energy: -167.485 where: short stacking energy: -64.648 Base-Backbone interact. energy: -1.738 local terms energy: -76.140703 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -14.269 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.600000 Total energy: -390.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717299 (E_RNA) where: Base-Base interactions energy: -274.539 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.122 local terms energy: -116.209430 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.644444 Total energy: -337.623569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.930114 (E_RNA) where: Base-Base interactions energy: -243.587 where: short stacking energy: -93.349 Base-Backbone interact. energy: -1.494 local terms energy: -94.849392 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 2.307 (S_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: 0.688889 Total energy: -338.278643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.278643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353400 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -99.676 Base-Backbone interact. energy: -2.036 local terms energy: -93.949448 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 0.733333 Total energy: -347.673241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.673241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.673241 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.908 local terms energy: -93.167031 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -15.627 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: 299 Temperature: 0.777778 Total energy: -302.595454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.595454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.315504 (E_RNA) where: Base-Base interactions energy: -213.703 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.836 local terms energy: -94.775981 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -16.722 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: 10 ===================================== Write number: 299 Temperature: 0.822222 Total energy: -285.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.439572 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -87.319 Base-Backbone interact. energy: -1.040 local terms energy: -85.656430 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -16.328 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 0.866667 Total energy: -292.285929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.285929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.022842 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -87.011 Base-Backbone interact. energy: 0.205 local terms energy: -86.895516 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.737 (S_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: 299 Temperature: 0.911111 Total energy: -302.834566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.834566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.057704 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.069 local terms energy: -96.650121 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 5.223 (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: 299 Temperature: 0.955556 Total energy: -287.234202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.234202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.036324 (E_RNA) where: Base-Base interactions energy: -204.190 where: short stacking energy: -84.317 Base-Backbone interact. energy: -0.364 local terms energy: -95.430031 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -241.961339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.961339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.846416 (E_RNA) where: Base-Base interactions energy: -174.406 where: short stacking energy: -68.790 Base-Backbone interact. energy: -0.560 local terms energy: -75.094359 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.600000 Total energy: -386.998139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.998139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.174010 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.000 local terms energy: -112.711106 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -29.465 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: 4 ===================================== Write number: 300 Temperature: 0.644444 Total energy: -341.311761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.311761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.722048 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.857 local terms energy: -100.451813 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 1.410 (S_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: 300 Temperature: 0.688889 Total energy: -346.170167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.170167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.386399 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.846 local terms energy: -95.020263 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -15.158 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: 9 ===================================== Write number: 300 Temperature: 0.733333 Total energy: -334.650497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.772464 (E_RNA) where: Base-Base interactions energy: -237.010 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.513 local terms energy: -97.800855 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 0.777778 Total energy: -303.822860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.822860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.271791 (E_RNA) where: Base-Base interactions energy: -221.360 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.931 local terms energy: -88.470623 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 0.822222 Total energy: -287.212604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.212604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.065286 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -91.266 Base-Backbone interact. energy: -0.798 local terms energy: -78.962562 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 6.853 (S_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: 300 Temperature: 0.866667 Total energy: -296.254506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.254506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.415945 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.017 local terms energy: -91.169342 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 5.161 (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: 300 Temperature: 0.911111 Total energy: -280.234133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.234133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.723056 (E_RNA) where: Base-Base interactions energy: -189.153 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.647 local terms energy: -92.347050 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 0.955556 Total energy: -279.627250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.627250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918535 (E_RNA) where: Base-Base interactions energy: -199.064 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.581 local terms energy: -93.274068 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 13.291 (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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -237.106576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.106576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.276987 (E_RNA) where: Base-Base interactions energy: -168.163 where: short stacking energy: -79.218 Base-Backbone interact. energy: 5.519 local terms energy: -79.646472 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.600000 Total energy: -385.090306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.245318 (E_RNA) where: Base-Base interactions energy: -271.924 where: short stacking energy: -113.909 Base-Backbone interact. energy: -0.172 local terms energy: -113.894355 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.644444 Total energy: -338.682252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.682252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.562344 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -90.025 Base-Backbone interact. energy: -1.232 local terms energy: -93.511871 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.880 (S_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: 301 Temperature: 0.688889 Total energy: -351.671577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761089 (E_RNA) where: Base-Base interactions energy: -257.386 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.695 local terms energy: -93.680133 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -15.857 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: 9 ===================================== Write number: 301 Temperature: 0.733333 Total energy: -333.417702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.417702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.583080 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.659 local terms energy: -93.355321 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -17.287 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: 1 ===================================== Write number: 301 Temperature: 0.777778 Total energy: -307.023513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.023513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638400 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.440 local terms energy: -91.069946 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 6.615 (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: 7 ===================================== Write number: 301 Temperature: 0.822222 Total energy: -297.464709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.464709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.160844 (E_RNA) where: Base-Base interactions energy: -206.697 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.214 local terms energy: -95.250258 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 4.696 (S_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: 301 Temperature: 0.866667 Total energy: -273.262602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.262602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.265923 (E_RNA) where: Base-Base interactions energy: -203.654 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.407 local terms energy: -76.205643 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -16.273 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 0.911111 Total energy: -286.269927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.269927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.132558 (E_RNA) where: Base-Base interactions energy: -207.040 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.310 local terms energy: -91.782551 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 12.863 (S_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: 301 Temperature: 0.955556 Total energy: -283.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.923673 (E_RNA) where: Base-Base interactions energy: -204.972 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.286 local terms energy: -81.785088 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -234.933297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.933297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380319 (E_RNA) where: Base-Base interactions energy: -167.335 where: short stacking energy: -75.325 Base-Backbone interact. energy: 0.543 local terms energy: -77.588810 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 9.447 (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: 8 ===================================== Write number: 302 Temperature: 0.600000 Total energy: -384.519554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.519554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.519554 (E_RNA) where: Base-Base interactions energy: -274.214 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.361 local terms energy: -110.476641 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.644444 Total energy: -340.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.755008 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -89.556 Base-Backbone interact. energy: -1.036 local terms energy: -97.551153 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 0.688889 Total energy: -343.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666463 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.568 local terms energy: -93.937440 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -15.289 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 0.733333 Total energy: -324.138680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.138680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.581096 (E_RNA) where: Base-Base interactions energy: -223.387 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.284 local terms energy: -100.909630 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -19.070 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 0.777778 Total energy: -305.128602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.128602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.408281 (E_RNA) where: Base-Base interactions energy: -212.717 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.648 local terms energy: -96.043410 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 4.280 (S_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: 302 Temperature: 0.822222 Total energy: -295.747149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.747149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.514337 (E_RNA) where: Base-Base interactions energy: -212.250 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.989 local terms energy: -89.274807 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 6.767 (S_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: 302 Temperature: 0.866667 Total energy: -288.929684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.929684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.108653 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -87.455 Base-Backbone interact. energy: 1.578 local terms energy: -85.756266 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 0.911111 Total energy: -278.100075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.100075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.971523 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -77.722 Base-Backbone interact. energy: -0.352 local terms energy: -86.455011 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 8.871 (S_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: 302 Temperature: 0.955556 Total energy: -287.437195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.437195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.254735 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -86.134 Base-Backbone interact. energy: -1.089 local terms energy: -84.614366 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 2.818 (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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -248.886138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.886138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.774982 (E_RNA) where: Base-Base interactions energy: -172.676 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.185 local terms energy: -82.913746 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 6.889 (S_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: 303 Temperature: 0.600000 Total energy: -389.490314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.490314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.651723 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.000 local terms energy: -117.198237 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.644444 Total energy: -343.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.047563 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.938 local terms energy: -102.482567 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 0.688889 Total energy: -342.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065360 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -94.029 Base-Backbone interact. energy: 0.560 local terms energy: -95.542896 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -15.789 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: 9 ===================================== Write number: 303 Temperature: 0.733333 Total energy: -328.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325854 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.806 local terms energy: -92.699473 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 0.777778 Total energy: -306.727708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.727708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.118632 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.567 local terms energy: -97.010414 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 5.391 (S_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: 303 Temperature: 0.822222 Total energy: -300.162045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.162045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.448466 (E_RNA) where: Base-Base interactions energy: -217.408 where: short stacking energy: -85.794 Base-Backbone interact. energy: 0.564 local terms energy: -90.604343 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 7.286 (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: 1 ===================================== Write number: 303 Temperature: 0.866667 Total energy: -302.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.817555 (E_RNA) where: Base-Base interactions energy: -219.548 where: short stacking energy: -69.459 Base-Backbone interact. energy: -1.054 local terms energy: -88.215137 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 6.417 (S_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: 303 Temperature: 0.911111 Total energy: -293.836005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.836005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.247457 (E_RNA) where: Base-Base interactions energy: -206.830 where: short stacking energy: -83.945 Base-Backbone interact. energy: -0.367 local terms energy: -88.051375 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 1.411 (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: 5 ===================================== Write number: 303 Temperature: 0.955556 Total energy: -280.438575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.438575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.079601 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -83.782 Base-Backbone interact. energy: -1.888 local terms energy: -83.502910 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 8.641 (S_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: 303 Temperature: 1.000000 Total energy: -252.923859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.923859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.430186 (E_RNA) where: Base-Base interactions energy: -173.043 where: short stacking energy: -79.360 Base-Backbone interact. energy: 1.354 local terms energy: -85.741321 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 4.506 (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: 304 Temperature: 0.600000 Total energy: -383.104489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.104489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.184777 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.000 local terms energy: -114.289597 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -29.510 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: 4 ===================================== Write number: 304 Temperature: 0.644444 Total energy: -346.193084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.193084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035233 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -91.412 Base-Backbone interact. energy: -0.737 local terms energy: -100.304756 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 0.688889 Total energy: -338.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.500758 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -102.401 Base-Backbone interact. energy: -0.610 local terms energy: -98.076998 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -20.635 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: 2 ===================================== Write number: 304 Temperature: 0.733333 Total energy: -341.319926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.319926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429598 (E_RNA) where: Base-Base interactions energy: -248.024 where: short stacking energy: -93.149 Base-Backbone interact. energy: -1.001 local terms energy: -92.404526 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -14.175 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: 7 ===================================== Write number: 304 Temperature: 0.777778 Total energy: -312.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.837696 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -89.169 Base-Backbone interact. energy: -0.013 local terms energy: -102.183777 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 5.263 (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: 304 Temperature: 0.822222 Total energy: -283.617755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.617755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078221 (E_RNA) where: Base-Base interactions energy: -204.938 where: short stacking energy: -74.862 Base-Backbone interact. energy: -1.205 local terms energy: -83.939176 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 0.866667 Total energy: -283.142599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.142599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.858908 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.395 local terms energy: -76.482237 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 0.911111 Total energy: -304.338665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.338665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.798198 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -79.392 Base-Backbone interact. energy: -1.265 local terms energy: -79.652617 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 0.955556 Total energy: -281.327165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.633997 (E_RNA) where: Base-Base interactions energy: -205.302 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.254 local terms energy: -85.077874 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 9.307 (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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -244.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.318283 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -81.391 Base-Backbone interact. energy: -1.706 local terms energy: -81.908198 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -20.500 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.600000 Total energy: -389.101760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.101760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.242315 (E_RNA) where: Base-Base interactions energy: -270.928 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.000 local terms energy: -118.313695 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -30.766 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: 4 ===================================== Write number: 305 Temperature: 0.644444 Total energy: -342.498486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.498486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.012013 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.565 local terms energy: -96.677379 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 0.688889 Total energy: -331.690823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.808104 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -96.663 Base-Backbone interact. energy: -0.535 local terms energy: -94.642899 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -19.240 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: 305 Temperature: 0.733333 Total energy: -347.137580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.137580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.269234 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.367 local terms energy: -88.238684 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -13.790 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: 7 ===================================== Write number: 305 Temperature: 0.777778 Total energy: -315.011440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.011440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.945923 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -90.468 Base-Backbone interact. energy: -0.004 local terms energy: -98.866752 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 4.934 (S_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: 305 Temperature: 0.822222 Total energy: -284.435615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.435615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.496657 (E_RNA) where: Base-Base interactions energy: -208.611 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.083 local terms energy: -83.015005 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 0.866667 Total energy: -277.039944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.039944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739630 (E_RNA) where: Base-Base interactions energy: -207.877 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.484 local terms energy: -75.909457 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 0.911111 Total energy: -306.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.359195 (E_RNA) where: Base-Base interactions energy: -224.890 where: short stacking energy: -80.573 Base-Backbone interact. energy: -1.143 local terms energy: -87.433911 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 0.955556 Total energy: -292.473512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.473512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.700050 (E_RNA) where: Base-Base interactions energy: -213.917 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.264 local terms energy: -88.518707 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 10.227 (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: 305 Temperature: 1.000000 Total energy: -261.510421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.510421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242718 (E_RNA) where: Base-Base interactions energy: -176.227 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.142 local terms energy: -90.888320 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.600000 Total energy: -388.438676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541427 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.444 local terms energy: -118.891381 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.396 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: 4 ===================================== Write number: 306 Temperature: 0.644444 Total energy: -347.648083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.648083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.805473 (E_RNA) where: Base-Base interactions energy: -250.422 where: short stacking energy: -94.911 Base-Backbone interact. energy: -0.671 local terms energy: -97.749069 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 0.688889 Total energy: -341.927662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.927662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.231150 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -102.206 Base-Backbone interact. energy: -0.751 local terms energy: -100.488866 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -18.798 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: 2 ===================================== Write number: 306 Temperature: 0.733333 Total energy: -342.940231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.116038 (E_RNA) where: Base-Base interactions energy: -250.779 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.382 local terms energy: -91.954894 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -14.378 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: 306 Temperature: 0.777778 Total energy: -304.598538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.598538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.770168 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.117 local terms energy: -98.170012 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 4.172 (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: 306 Temperature: 0.822222 Total energy: -310.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.482341 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.369 local terms energy: -80.934617 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 0.866667 Total energy: -303.952251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.240450 (E_RNA) where: Base-Base interactions energy: -218.407 where: short stacking energy: -73.577 Base-Backbone interact. energy: -1.435 local terms energy: -91.197864 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 0.911111 Total energy: -283.661171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.661171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.328133 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.935 local terms energy: -81.918357 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 0.955556 Total energy: -287.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.141181 (E_RNA) where: Base-Base interactions energy: -198.798 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.327 local terms energy: -98.016353 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 9.453 (S_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: 306 Temperature: 1.000000 Total energy: -248.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.002441 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.669 local terms energy: -84.867735 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 7.219 (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: 8 ===================================== Write number: 307 Temperature: 0.600000 Total energy: -387.329765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.329765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.583139 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.238 local terms energy: -111.827917 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -30.054 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.644444 Total energy: -350.129810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.129810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.817508 (E_RNA) where: Base-Base interactions energy: -258.298 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.812 local terms energy: -91.706871 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.688 (S_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: 0.688889 Total energy: -338.015164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.015164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.104651 (E_RNA) where: Base-Base interactions energy: -237.275 where: short stacking energy: -95.717 Base-Backbone interact. energy: -1.143 local terms energy: -99.686127 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -18.465 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: 307 Temperature: 0.733333 Total energy: -307.484578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.795119 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -75.918 Base-Backbone interact. energy: -1.000 local terms energy: -98.903130 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 4.311 (S_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: 307 Temperature: 0.777778 Total energy: -338.519818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.824118 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.745 local terms energy: -94.884550 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -14.173 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: 1 ===================================== Write number: 307 Temperature: 0.822222 Total energy: -305.476953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.476953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223194 (E_RNA) where: Base-Base interactions energy: -213.754 where: short stacking energy: -81.921 Base-Backbone interact. energy: -1.512 local terms energy: -96.956839 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -19.243 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 0.866667 Total energy: -310.684460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.684460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.035936 (E_RNA) where: Base-Base interactions energy: -227.091 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.208 local terms energy: -87.301018 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 0.911111 Total energy: -285.288426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.288426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.762719 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.295 local terms energy: -88.608506 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 6.474 (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: 10 ===================================== Write number: 307 Temperature: 0.955556 Total energy: -259.028050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.028050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.840974 (E_RNA) where: Base-Base interactions energy: -191.525 where: short stacking energy: -74.658 Base-Backbone interact. energy: -0.855 local terms energy: -74.342638 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -246.637028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.637028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.204910 (E_RNA) where: Base-Base interactions energy: -176.623 where: short stacking energy: -76.632 Base-Backbone interact. energy: 0.094 local terms energy: -75.675809 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 5.568 (S_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: 308 Temperature: 0.600000 Total energy: -387.468181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.468181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.836638 (E_RNA) where: Base-Base interactions energy: -275.603 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.000 local terms energy: -112.233635 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -31.605 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.644444 Total energy: -350.614408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.614408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.607238 (E_RNA) where: Base-Base interactions energy: -256.729 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.722 local terms energy: -94.155493 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -17.584 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 0.688889 Total energy: -336.787590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.839181 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -104.240 Base-Backbone interact. energy: 0.683 local terms energy: -90.098059 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -15.946 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: 7 ===================================== Write number: 308 Temperature: 0.733333 Total energy: -309.975282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.975282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.024258 (E_RNA) where: Base-Base interactions energy: -219.386 where: short stacking energy: -86.295 Base-Backbone interact. energy: 0.858 local terms energy: -95.496725 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 4.049 (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: 2 ===================================== Write number: 308 Temperature: 0.777778 Total energy: -334.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.856260 (E_RNA) where: Base-Base interactions energy: -242.479 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.858 local terms energy: -91.519248 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -16.251 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: 308 Temperature: 0.822222 Total energy: -309.673596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.673596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.242518 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.578 local terms energy: -93.563384 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -18.914 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 0.866667 Total energy: -305.219128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.219128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.117066 (E_RNA) where: Base-Base interactions energy: -225.228 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.254 local terms energy: -85.193014 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 0.911111 Total energy: -273.314324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.314324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.478950 (E_RNA) where: Base-Base interactions energy: -192.076 where: short stacking energy: -72.321 Base-Backbone interact. energy: 0.307 local terms energy: -87.709545 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 6.165 (S_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: 308 Temperature: 0.955556 Total energy: -273.889988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.702834 (E_RNA) where: Base-Base interactions energy: -208.466 where: short stacking energy: -83.666 Base-Backbone interact. energy: 0.871 local terms energy: -74.107330 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -14.602 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -247.968752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.968752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.147469 (E_RNA) where: Base-Base interactions energy: -178.204 where: short stacking energy: -80.905 Base-Backbone interact. energy: 2.764 local terms energy: -79.707948 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 7.179 (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: 8 ===================================== Write number: 309 Temperature: 0.600000 Total energy: -388.315306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.315306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.652668 (E_RNA) where: Base-Base interactions energy: -272.338 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.000 local terms energy: -116.314906 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -31.713 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: 9 ===================================== Write number: 309 Temperature: 0.644444 Total energy: -337.802222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.802222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.828049 (E_RNA) where: Base-Base interactions energy: -240.321 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.802 local terms energy: -96.704825 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -17.680 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: 4 ===================================== Write number: 309 Temperature: 0.688889 Total energy: -340.201718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.201718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.931813 (E_RNA) where: Base-Base interactions energy: -242.862 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.720 local terms energy: -98.446613 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 0.733333 Total energy: -338.309786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.470042 (E_RNA) where: Base-Base interactions energy: -245.145 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.585 local terms energy: -92.740265 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -15.346 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 0.777778 Total energy: -322.034430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.803129 (E_RNA) where: Base-Base interactions energy: -226.923 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.263 local terms energy: -99.616874 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 4.769 (S_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: 309 Temperature: 0.822222 Total energy: -313.597496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.776786 (E_RNA) where: Base-Base interactions energy: -236.859 where: short stacking energy: -98.955 Base-Backbone interact. energy: 1.052 local terms energy: -83.132272 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 0.866667 Total energy: -307.504223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.504223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.518933 (E_RNA) where: Base-Base interactions energy: -220.636 where: short stacking energy: -79.904 Base-Backbone interact. energy: -0.677 local terms energy: -93.848158 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 0.911111 Total energy: -277.563630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.563630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498058 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.310 local terms energy: -92.358509 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 9.934 (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: 10 ===================================== Write number: 309 Temperature: 0.955556 Total energy: -257.828592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.773671 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.914 local terms energy: -70.020991 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 6.945 (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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -242.784829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.784829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.558261 (E_RNA) where: Base-Base interactions energy: -166.706 where: short stacking energy: -71.350 Base-Backbone interact. energy: 0.806 local terms energy: -82.658196 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 5.773 (S_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: 310 Temperature: 0.600000 Total energy: -389.323204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.548648 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.000 local terms energy: -117.617138 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -31.518 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: 9 ===================================== Write number: 310 Temperature: 0.644444 Total energy: -341.674135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.674135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.833414 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -100.712 Base-Backbone interact. energy: -1.398 local terms energy: -93.967287 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -16.785 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: 2 ===================================== Write number: 310 Temperature: 0.688889 Total energy: -344.072653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.213392 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.461 local terms energy: -95.036213 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -15.671 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 0.733333 Total energy: -332.025832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.025832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.040472 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -88.006 Base-Backbone interact. energy: -1.233 local terms energy: -93.497339 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 0.777778 Total energy: -328.450103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.450103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.045772 (E_RNA) where: Base-Base interactions energy: -243.726 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.713 local terms energy: -89.310145 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 0.822222 Total energy: -305.300447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.010621 (E_RNA) where: Base-Base interactions energy: -214.645 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.719 local terms energy: -93.646178 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 3.710 (S_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: 310 Temperature: 0.866667 Total energy: -286.629518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.629518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.474168 (E_RNA) where: Base-Base interactions energy: -204.143 where: short stacking energy: -73.277 Base-Backbone interact. energy: -0.330 local terms energy: -91.000945 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 8.845 (S_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: 310 Temperature: 0.911111 Total energy: -300.594947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.691760 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -79.009 Base-Backbone interact. energy: 0.062 local terms energy: -84.211110 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 0.955556 Total energy: -264.907446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.907446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.743240 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -80.686 Base-Backbone interact. energy: -0.540 local terms energy: -73.636078 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -14.776 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -245.175078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.175078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.280597 (E_RNA) where: Base-Base interactions energy: -173.553 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.722 local terms energy: -78.005454 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 7.106 (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: 8 ===================================== Write number: 311 Temperature: 0.600000 Total energy: -387.525539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.525539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.347625 (E_RNA) where: Base-Base interactions energy: -269.180 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.000 local terms energy: -119.946484 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.644444 Total energy: -348.028280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134424 (E_RNA) where: Base-Base interactions energy: -248.399 where: short stacking energy: -105.712 Base-Backbone interact. energy: -2.009 local terms energy: -97.771558 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 0.688889 Total energy: -342.051700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.051700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128517 (E_RNA) where: Base-Base interactions energy: -251.174 where: short stacking energy: -95.864 Base-Backbone interact. energy: 0.130 local terms energy: -91.083923 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -14.090 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: 3 ===================================== Write number: 311 Temperature: 0.733333 Total energy: -328.603868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171281 (E_RNA) where: Base-Base interactions energy: -247.824 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.531 local terms energy: -84.413643 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 0.777778 Total energy: -329.671834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.803036 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -89.160 Base-Backbone interact. energy: -2.186 local terms energy: -91.431354 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 2.131 (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: 311 Temperature: 0.822222 Total energy: -280.318430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556954 (E_RNA) where: Base-Base interactions energy: -199.607 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.525 local terms energy: -89.425597 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 9.239 (S_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: 311 Temperature: 0.866667 Total energy: -298.125518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389533 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -78.019 Base-Backbone interact. energy: 0.541 local terms energy: -90.788012 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 4.264 (S_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: 311 Temperature: 0.911111 Total energy: -291.175544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.175544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.002198 (E_RNA) where: Base-Base interactions energy: -209.339 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.861 local terms energy: -89.621446 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 0.955556 Total energy: -275.272614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.047191 (E_RNA) where: Base-Base interactions energy: -208.007 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.865 local terms energy: -74.174933 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -15.223 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -250.001976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.001976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.084388 (E_RNA) where: Base-Base interactions energy: -173.894 where: short stacking energy: -70.937 Base-Backbone interact. energy: 0.583 local terms energy: -84.773620 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -13.086 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: 8 ===================================== Write number: 312 Temperature: 0.600000 Total energy: -384.861226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.861226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550658 (E_RNA) where: Base-Base interactions energy: -269.141 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.000 local terms energy: -116.482005 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.644444 Total energy: -338.593890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.593890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758311 (E_RNA) where: Base-Base interactions energy: -241.438 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.146 local terms energy: -97.174569 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.717 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: 3 ===================================== Write number: 312 Temperature: 0.688889 Total energy: -337.124689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.767700 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.044 local terms energy: -91.225207 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 0.733333 Total energy: -337.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.561480 (E_RNA) where: Base-Base interactions energy: -248.925 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.542 local terms energy: -88.094544 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -14.694 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: 4 ===================================== Write number: 312 Temperature: 0.777778 Total energy: -336.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092824 (E_RNA) where: Base-Base interactions energy: -248.766 where: short stacking energy: -94.137 Base-Backbone interact. energy: -2.062 local terms energy: -86.265527 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.974 (S_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: 312 Temperature: 0.822222 Total energy: -283.385830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.385830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.164875 (E_RNA) where: Base-Base interactions energy: -195.032 where: short stacking energy: -74.080 Base-Backbone interact. energy: -0.295 local terms energy: -94.838556 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -15.657 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 0.866667 Total energy: -301.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.419315 (E_RNA) where: Base-Base interactions energy: -213.555 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.008 local terms energy: -92.856389 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 5.117 (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: 1 ===================================== Write number: 312 Temperature: 0.911111 Total energy: -304.494757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.494757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.796392 (E_RNA) where: Base-Base interactions energy: -218.543 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.636 local terms energy: -92.317806 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 6.302 (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: 312 Temperature: 0.955556 Total energy: -254.537368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.537368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.629723 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -72.306 Base-Backbone interact. energy: 0.267 local terms energy: -76.434021 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -248.562735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.562735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.467334 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -81.055 Base-Backbone interact. energy: -0.444 local terms energy: -77.586652 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -21.007 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.600000 Total energy: -385.917062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.917062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467854 (E_RNA) where: Base-Base interactions energy: -269.727 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.000 local terms energy: -116.740882 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -31.015 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.644444 Total energy: -335.985620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.261927 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.399 local terms energy: -97.377169 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 0.688889 Total energy: -335.802882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008825 (E_RNA) where: Base-Base interactions energy: -243.310 where: short stacking energy: -97.505 Base-Backbone interact. energy: -0.649 local terms energy: -92.049573 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -19.248 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: 2 ===================================== Write number: 313 Temperature: 0.733333 Total energy: -335.182677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.182677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.316027 (E_RNA) where: Base-Base interactions energy: -243.093 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.834 local terms energy: -91.388960 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -12.091 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 0.777778 Total energy: -331.300573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.300573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.401992 (E_RNA) where: Base-Base interactions energy: -237.577 where: short stacking energy: -88.386 Base-Backbone interact. energy: -0.220 local terms energy: -94.604773 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -18.716 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 0.822222 Total energy: -299.447899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.447899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319822 (E_RNA) where: Base-Base interactions energy: -207.431 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.129 local terms energy: -95.759688 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 3.872 (S_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: 313 Temperature: 0.866667 Total energy: -285.443482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.443482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.772016 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.517 local terms energy: -91.405089 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 8.329 (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: 1 ===================================== Write number: 313 Temperature: 0.911111 Total energy: -302.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.045535 (E_RNA) where: Base-Base interactions energy: -214.419 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.177 local terms energy: -94.210194 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 0.955556 Total energy: -268.886346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.886346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.921389 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.296 local terms energy: -87.292116 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -12.614 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -247.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.608228 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.848 local terms energy: -86.534870 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 4.135 (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: 8 ===================================== Write number: 314 Temperature: 0.600000 Total energy: -384.137921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.758663 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.289 local terms energy: -115.407425 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.621 (S_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: 314 Temperature: 0.644444 Total energy: -337.759150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.759150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.913709 (E_RNA) where: Base-Base interactions energy: -251.677 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.187 local terms energy: -90.100524 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 0.688889 Total energy: -350.359512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.359512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.463781 (E_RNA) where: Base-Base interactions energy: -249.005 where: short stacking energy: -94.723 Base-Backbone interact. energy: -1.191 local terms energy: -100.267749 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -16.413 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: 9 ===================================== Write number: 314 Temperature: 0.733333 Total energy: -333.982211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.982211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.038962 (E_RNA) where: Base-Base interactions energy: -244.461 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.881 local terms energy: -90.967091 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 0.777778 Total energy: -314.937133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.937133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.246478 (E_RNA) where: Base-Base interactions energy: -225.677 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.573 local terms energy: -92.996184 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -22.045 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 0.822222 Total energy: -330.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.806452 (E_RNA) where: Base-Base interactions energy: -237.491 where: short stacking energy: -90.386 Base-Backbone interact. energy: -1.746 local terms energy: -93.569706 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 2.787 (S_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: 314 Temperature: 0.866667 Total energy: -302.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.314664 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.460 local terms energy: -91.705749 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 7.790 (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: 5 ===================================== Write number: 314 Temperature: 0.911111 Total energy: -281.292169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.292169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.394049 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -73.973 Base-Backbone interact. energy: -0.023 local terms energy: -77.502388 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 7.102 (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: 10 ===================================== Write number: 314 Temperature: 0.955556 Total energy: -282.872932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177170 (E_RNA) where: Base-Base interactions energy: -212.706 where: short stacking energy: -82.433 Base-Backbone interact. energy: -0.545 local terms energy: -75.926345 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 6.304 (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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -252.171195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.171195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820510 (E_RNA) where: Base-Base interactions energy: -167.689 where: short stacking energy: -77.010 Base-Backbone interact. energy: -2.088 local terms energy: -88.043953 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -23.994 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.600000 Total energy: -386.487385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.833297 (E_RNA) where: Base-Base interactions energy: -272.096 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.333 local terms energy: -114.404352 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -32.398 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: 2 ===================================== Write number: 315 Temperature: 0.644444 Total energy: -356.065923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.065923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.197449 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -98.534 Base-Backbone interact. energy: 0.079 local terms energy: -96.906571 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -16.532 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: 315 Temperature: 0.688889 Total energy: -337.477230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.477230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.656614 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.379 local terms energy: -92.772337 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 0.733333 Total energy: -337.687972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.788126 (E_RNA) where: Base-Base interactions energy: -237.767 where: short stacking energy: -98.059 Base-Backbone interact. energy: -1.377 local terms energy: -100.087441 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 0.777778 Total energy: -317.954829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.954829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.157942 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -88.028 Base-Backbone interact. energy: -1.259 local terms energy: -90.417687 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 5.203 (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: 4 ===================================== Write number: 315 Temperature: 0.822222 Total energy: -334.537562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.537562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.450663 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.911 local terms energy: -85.778257 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.913 (S_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: 315 Temperature: 0.866667 Total energy: -295.109682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191920 (E_RNA) where: Base-Base interactions energy: -210.782 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.315 local terms energy: -91.321480 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 7.082 (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: 315 Temperature: 0.911111 Total energy: -293.106658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.106658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.402077 (E_RNA) where: Base-Base interactions energy: -207.684 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.349 local terms energy: -95.369113 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -20.899 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 0.955556 Total energy: -275.441499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.441499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.948584 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.560 local terms energy: -76.676804 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -16.115 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -247.420451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.420451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.372956 (E_RNA) where: Base-Base interactions energy: -163.974 where: short stacking energy: -79.574 Base-Backbone interact. energy: 0.113 local terms energy: -88.511657 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 4.953 (S_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: 0.600000 Total energy: -388.985947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.026383 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.163 local terms energy: -116.781544 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 1.040 (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: 316 Temperature: 0.644444 Total energy: -358.109673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.109673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.163490 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.781 local terms energy: -98.194633 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -16.727 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: 9 ===================================== Write number: 316 Temperature: 0.688889 Total energy: -335.832999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141181 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -102.118 Base-Backbone interact. energy: -1.147 local terms energy: -94.180131 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 0.733333 Total energy: -334.325700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.325700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.571078 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.613 local terms energy: -96.184369 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.893 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 0.777778 Total energy: -336.404319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.404319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203661 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -97.092 Base-Backbone interact. energy: -1.344 local terms energy: -90.276770 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.799 (S_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: 316 Temperature: 0.822222 Total energy: -314.130056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.130056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.918325 (E_RNA) where: Base-Base interactions energy: -224.211 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.047 local terms energy: -95.661139 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 5.788 (S_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: 316 Temperature: 0.866667 Total energy: -305.848462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.848462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828376 (E_RNA) where: Base-Base interactions energy: -217.905 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.862 local terms energy: -94.838066 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 0.911111 Total energy: -283.621226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.191967 (E_RNA) where: Base-Base interactions energy: -198.959 where: short stacking energy: -76.143 Base-Backbone interact. energy: 0.550 local terms energy: -92.783736 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -19.727 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 0.955556 Total energy: -281.979533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.979533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.005527 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.586 local terms energy: -80.762830 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 7.026 (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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -239.215413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.215413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.550237 (E_RNA) where: Base-Base interactions energy: -171.040 where: short stacking energy: -80.038 Base-Backbone interact. energy: 1.328 local terms energy: -79.837724 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 10.335 (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: 8 ===================================== Write number: 317 Temperature: 0.600000 Total energy: -385.727624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.727624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.570152 (E_RNA) where: Base-Base interactions energy: -273.409 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.000 local terms energy: -113.160612 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.843 (S_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: 317 Temperature: 0.644444 Total energy: -351.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.273676 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.765 local terms energy: -100.261144 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -16.611 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: 317 Temperature: 0.688889 Total energy: -341.713106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.713106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.824581 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -100.028 Base-Backbone interact. energy: -1.447 local terms energy: -95.624244 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 0.733333 Total energy: -334.292893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.292893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.651685 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -99.423 Base-Backbone interact. energy: 1.296 local terms energy: -94.139238 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 0.777778 Total energy: -332.132693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.132693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.048377 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.972 local terms energy: -86.766901 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 0.822222 Total energy: -298.170156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.170156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.369282 (E_RNA) where: Base-Base interactions energy: -211.982 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.480 local terms energy: -92.216246 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 0.866667 Total energy: -305.435285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.435285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.604385 (E_RNA) where: Base-Base interactions energy: -212.176 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.205 local terms energy: -98.223364 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 5.169 (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: 10 ===================================== Write number: 317 Temperature: 0.911111 Total energy: -295.610860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.871351 (E_RNA) where: Base-Base interactions energy: -221.317 where: short stacking energy: -86.791 Base-Backbone interact. energy: 2.209 local terms energy: -83.763890 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 7.260 (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: 5 ===================================== Write number: 317 Temperature: 0.955556 Total energy: -276.366573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.366573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.435464 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -81.577 Base-Backbone interact. energy: 2.285 local terms energy: -87.649972 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 8.069 (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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -245.929258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.929258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.490317 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.811 local terms energy: -78.680236 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 6.561 (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: 8 ===================================== Write number: 318 Temperature: 0.600000 Total energy: -384.759746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.759746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.372089 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.001 local terms energy: -115.991848 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -31.879 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.644444 Total energy: -352.669895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.669895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.783869 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -94.807 Base-Backbone interact. energy: -1.016 local terms energy: -98.164503 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -17.704 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: 3 ===================================== Write number: 318 Temperature: 0.688889 Total energy: -331.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474039 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.698 local terms energy: -88.632422 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 0.733333 Total energy: -336.011560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.011560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.078362 (E_RNA) where: Base-Base interactions energy: -240.057 where: short stacking energy: -100.892 Base-Backbone interact. energy: -1.232 local terms energy: -95.881457 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 0.777778 Total energy: -339.578843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.578843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.414181 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -91.835 Base-Backbone interact. energy: -1.018 local terms energy: -88.987791 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 0.822222 Total energy: -294.035765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.035765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281148 (E_RNA) where: Base-Base interactions energy: -208.262 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.780 local terms energy: -91.239934 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 6.245 (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: 10 ===================================== Write number: 318 Temperature: 0.866667 Total energy: -294.641449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.641449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.892704 (E_RNA) where: Base-Base interactions energy: -218.408 where: short stacking energy: -91.142 Base-Backbone interact. energy: -1.925 local terms energy: -80.559464 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -18.493 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 0.911111 Total energy: -297.397566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.397566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497069 (E_RNA) where: Base-Base interactions energy: -214.003 where: short stacking energy: -86.040 Base-Backbone interact. energy: 1.638 local terms energy: -91.131323 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 6.100 (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: 5 ===================================== Write number: 318 Temperature: 0.955556 Total energy: -273.721203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.721203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.274731 (E_RNA) where: Base-Base interactions energy: -192.903 where: short stacking energy: -80.713 Base-Backbone interact. energy: -1.122 local terms energy: -88.249984 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 8.554 (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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -252.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.762585 (E_RNA) where: Base-Base interactions energy: -176.423 where: short stacking energy: -81.367 Base-Backbone interact. energy: 1.501 local terms energy: -89.840360 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 12.192 (S_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: 319 Temperature: 0.600000 Total energy: -388.610529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646666 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.566 local terms energy: -116.837733 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.919 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: 3 ===================================== Write number: 319 Temperature: 0.644444 Total energy: -342.415422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301886 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.617 local terms energy: -90.627330 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 0.688889 Total energy: -347.181932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.181932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.314408 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.331 local terms energy: -95.420619 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -16.386 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: 4 ===================================== Write number: 319 Temperature: 0.733333 Total energy: -331.748192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.748192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.466237 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -91.119 Base-Backbone interact. energy: -1.182 local terms energy: -94.311021 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -17.496 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 0.777778 Total energy: -338.777531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.777531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.856997 (E_RNA) where: Base-Base interactions energy: -242.473 where: short stacking energy: -101.917 Base-Backbone interact. energy: -1.269 local terms energy: -95.115378 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -20.580 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: 10 ===================================== Write number: 319 Temperature: 0.822222 Total energy: -297.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.508954 (E_RNA) where: Base-Base interactions energy: -223.730 where: short stacking energy: -93.034 Base-Backbone interact. energy: -1.147 local terms energy: -77.632122 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 5.197 (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: 1 ===================================== Write number: 319 Temperature: 0.866667 Total energy: -295.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756100 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.885 local terms energy: -91.454320 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 6.375 (S_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: 0.911111 Total energy: -273.168449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.168449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.770905 (E_RNA) where: Base-Base interactions energy: -192.263 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.349 local terms energy: -93.158801 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 12.602 (S_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: 319 Temperature: 0.955556 Total energy: -288.409668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.409668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.020637 (E_RNA) where: Base-Base interactions energy: -203.313 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.315 local terms energy: -90.392824 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 5.611 (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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -253.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.492814 (E_RNA) where: Base-Base interactions energy: -168.459 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.946 local terms energy: -96.087772 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 11.783 (S_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: 320 Temperature: 0.600000 Total energy: -382.445445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.908437 (E_RNA) where: Base-Base interactions energy: -265.915 where: short stacking energy: -117.331 Base-Backbone interact. energy: -0.164 local terms energy: -116.838273 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.644444 Total energy: -339.977536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.977536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984057 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -103.252 Base-Backbone interact. energy: -0.506 local terms energy: -92.276056 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 0.688889 Total energy: -339.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.326255 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.801 local terms energy: -94.752885 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 0.733333 Total energy: -345.230641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.605016 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -92.554 Base-Backbone interact. energy: -1.040 local terms energy: -99.594101 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -17.243 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 0.777778 Total energy: -325.003074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.003074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.114949 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.562 local terms energy: -93.194590 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 0.822222 Total energy: -293.988371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.988371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.467140 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -91.993 Base-Backbone interact. energy: -1.119 local terms energy: -73.765203 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 6.479 (S_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: 0.866667 Total energy: -283.455529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850673 (E_RNA) where: Base-Base interactions energy: -198.926 where: short stacking energy: -84.712 Base-Backbone interact. energy: 0.873 local terms energy: -92.797696 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -19.123 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 0.911111 Total energy: -289.506038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.506038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.095682 (E_RNA) where: Base-Base interactions energy: -208.571 where: short stacking energy: -80.967 Base-Backbone interact. energy: -0.440 local terms energy: -87.387016 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 0.955556 Total energy: -287.076886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.076886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.078382 (E_RNA) where: Base-Base interactions energy: -206.638 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.005 local terms energy: -85.434741 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 5.001 (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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -251.794667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.794667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.602944 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.240 local terms energy: -86.670286 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -22.183 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: 8 ===================================== Write number: 321 Temperature: 0.600000 Total energy: -380.729556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.729556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.873517 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.001 local terms energy: -115.806624 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -30.069 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: 4 ===================================== Write number: 321 Temperature: 0.644444 Total energy: -345.664346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.664346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.338581 (E_RNA) where: Base-Base interactions energy: -251.098 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.702 local terms energy: -94.538683 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -15.590 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: 3 ===================================== Write number: 321 Temperature: 0.688889 Total energy: -336.345839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.699051 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -99.087 Base-Backbone interact. energy: 1.247 local terms energy: -88.550140 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 0.733333 Total energy: -345.036788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.036788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.279860 (E_RNA) where: Base-Base interactions energy: -250.934 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.928 local terms energy: -93.417853 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -15.702 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: 9 ===================================== Write number: 321 Temperature: 0.777778 Total energy: -332.209382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.209382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741104 (E_RNA) where: Base-Base interactions energy: -238.828 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.706 local terms energy: -94.196171 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 0.822222 Total energy: -281.653504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.653504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.855162 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -85.694 Base-Backbone interact. energy: 0.418 local terms energy: -93.992391 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 11.202 (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: 321 Temperature: 0.866667 Total energy: -288.768750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.768750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059033 (E_RNA) where: Base-Base interactions energy: -208.613 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.882 local terms energy: -85.837698 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 0.911111 Total energy: -279.563411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.563411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.262341 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -80.910 Base-Backbone interact. energy: -0.901 local terms energy: -86.570385 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 4.699 (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: 1 ===================================== Write number: 321 Temperature: 0.955556 Total energy: -275.838196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.838196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.556565 (E_RNA) where: Base-Base interactions energy: -190.288 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.185 local terms energy: -92.240607 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -241.425082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.425082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.142706 (E_RNA) where: Base-Base interactions energy: -168.721 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.452 local terms energy: -76.969889 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 4.718 (S_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: 322 Temperature: 0.600000 Total energy: -388.265621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.265621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797674 (E_RNA) where: Base-Base interactions energy: -271.231 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.587 local terms energy: -117.143609 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.644444 Total energy: -343.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.459281 (E_RNA) where: Base-Base interactions energy: -247.801 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.965 local terms energy: -95.693303 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.957 (S_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: 322 Temperature: 0.688889 Total energy: -352.077783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.077783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.178749 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.750 local terms energy: -99.902992 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -17.814 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: 3 ===================================== Write number: 322 Temperature: 0.733333 Total energy: -327.704862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719222 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.320 local terms energy: -85.880494 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 0.777778 Total energy: -328.123053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.123053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.243269 (E_RNA) where: Base-Base interactions energy: -242.570 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.122 local terms energy: -87.652082 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 0.822222 Total energy: -288.022899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.022899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.227116 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.429 local terms energy: -91.454941 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 9.204 (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: 322 Temperature: 0.866667 Total energy: -292.680796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.680796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.182935 (E_RNA) where: Base-Base interactions energy: -203.777 where: short stacking energy: -79.389 Base-Backbone interact. energy: -1.146 local terms energy: -92.259988 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 4.502 (S_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: 322 Temperature: 0.911111 Total energy: -295.681133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.681133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.365758 (E_RNA) where: Base-Base interactions energy: -219.490 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.754 local terms energy: -84.122456 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 8.685 (S_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: 322 Temperature: 0.955556 Total energy: -277.377669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.800969 (E_RNA) where: Base-Base interactions energy: -199.582 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.211 local terms energy: -85.007968 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 7.423 (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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -251.065167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.065167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625827 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.811 local terms energy: -90.874149 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -22.826 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: 8 ===================================== Write number: 323 Temperature: 0.600000 Total energy: -384.415929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.415929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890028 (E_RNA) where: Base-Base interactions energy: -269.118 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.000 local terms energy: -117.203896 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.644444 Total energy: -353.374178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.374178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.480024 (E_RNA) where: Base-Base interactions energy: -255.231 where: short stacking energy: -95.484 Base-Backbone interact. energy: -1.168 local terms energy: -97.080861 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -16.042 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: 4 ===================================== Write number: 323 Temperature: 0.688889 Total energy: -338.173087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.173087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.182164 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -93.509 Base-Backbone interact. energy: -1.012 local terms energy: -94.366484 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 0.733333 Total energy: -329.394899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.394899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.519751 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -98.056 Base-Backbone interact. energy: -1.084 local terms energy: -92.341385 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 0.777778 Total energy: -328.415478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.415478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327487 (E_RNA) where: Base-Base interactions energy: -246.609 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.953 local terms energy: -85.935303 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 0.822222 Total energy: -288.956098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.956098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.116785 (E_RNA) where: Base-Base interactions energy: -193.445 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.311 local terms energy: -100.360496 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 5.161 (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: 323 Temperature: 0.866667 Total energy: -274.036917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.036917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.590882 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.303 local terms energy: -82.784186 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 10.554 (S_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: 323 Temperature: 0.911111 Total energy: -277.262287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.262287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.466204 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -77.588 Base-Backbone interact. energy: -0.705 local terms energy: -90.145476 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 0.955556 Total energy: -284.657496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.657496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.465579 (E_RNA) where: Base-Base interactions energy: -209.865 where: short stacking energy: -86.019 Base-Backbone interact. energy: -2.137 local terms energy: -80.463228 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -18.335 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -257.939737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.939737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.341645 (E_RNA) where: Base-Base interactions energy: -187.250 where: short stacking energy: -89.187 Base-Backbone interact. energy: -2.031 local terms energy: -78.061103 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 9.402 (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: 8 ===================================== Write number: 324 Temperature: 0.600000 Total energy: -383.980550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301394 (E_RNA) where: Base-Base interactions energy: -274.309 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.412 local terms energy: -109.612521 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.644444 Total energy: -354.192988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.208603 (E_RNA) where: Base-Base interactions energy: -256.431 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.943 local terms energy: -96.834615 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -15.822 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: 4 ===================================== Write number: 324 Temperature: 0.688889 Total energy: -335.233234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.665390 (E_RNA) where: Base-Base interactions energy: -236.572 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.993 local terms energy: -99.685216 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 0.733333 Total energy: -325.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.398017 (E_RNA) where: Base-Base interactions energy: -234.083 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.534 local terms energy: -91.038192 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.153 (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: 324 Temperature: 0.777778 Total energy: -320.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.688551 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -91.367 Base-Backbone interact. energy: -1.030 local terms energy: -82.884003 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 0.822222 Total energy: -297.933917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.933917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.495806 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.660 local terms energy: -97.529704 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 7.562 (S_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: 324 Temperature: 0.866667 Total energy: -295.781807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.781807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.940171 (E_RNA) where: Base-Base interactions energy: -207.171 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.614 local terms energy: -95.618718 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 0.911111 Total energy: -281.798134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.798134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.121244 (E_RNA) where: Base-Base interactions energy: -203.454 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.789 local terms energy: -86.877955 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 9.323 (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: 10 ===================================== Write number: 324 Temperature: 0.955556 Total energy: -278.647526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.647526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516066 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -85.409 Base-Backbone interact. energy: -0.446 local terms energy: -80.954809 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -18.110 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -249.854943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.854943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.747585 (E_RNA) where: Base-Base interactions energy: -171.391 where: short stacking energy: -72.351 Base-Backbone interact. energy: 0.494 local terms energy: -85.850659 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 6.893 (S_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: 325 Temperature: 0.600000 Total energy: -383.613487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.613487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.661701 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.001 local terms energy: -116.522257 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -30.320 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: 4 ===================================== Write number: 325 Temperature: 0.644444 Total energy: -345.399154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.399154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.523014 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -91.279 Base-Backbone interact. energy: -0.897 local terms energy: -100.792705 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 0.688889 Total energy: -345.386922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.386922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.475258 (E_RNA) where: Base-Base interactions energy: -249.536 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.369 local terms energy: -95.570441 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -17.714 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 0.733333 Total energy: -326.141153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.141153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.161261 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.483 local terms energy: -80.614037 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 0.777778 Total energy: -328.526524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.526524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880405 (E_RNA) where: Base-Base interactions energy: -239.621 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.601 local terms energy: -88.657939 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -18.837 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: 7 ===================================== Write number: 325 Temperature: 0.822222 Total energy: -301.387714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.387714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.324006 (E_RNA) where: Base-Base interactions energy: -209.189 where: short stacking energy: -92.212 Base-Backbone interact. energy: -0.287 local terms energy: -99.847835 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 7.936 (S_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: 0.866667 Total energy: -291.963264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.159128 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -73.680 Base-Backbone interact. energy: -1.028 local terms energy: -90.623374 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 5.196 (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: 325 Temperature: 0.911111 Total energy: -280.866330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.866330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.590804 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -78.584 Base-Backbone interact. energy: 0.083 local terms energy: -78.833765 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 8.724 (S_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: 325 Temperature: 0.955556 Total energy: -266.047135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169941 (E_RNA) where: Base-Base interactions energy: -187.736 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.838 local terms energy: -87.596006 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 10.123 (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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -254.749007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.749007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.530684 (E_RNA) where: Base-Base interactions energy: -177.120 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.163 local terms energy: -84.247468 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 6.782 (S_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: 326 Temperature: 0.600000 Total energy: -383.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954135 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.074 local terms energy: -112.798886 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -30.206 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: 4 ===================================== Write number: 326 Temperature: 0.644444 Total energy: -341.182208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.182208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.847171 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -90.193 Base-Backbone interact. energy: -1.090 local terms energy: -99.517423 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 0.688889 Total energy: -345.890175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.987699 (E_RNA) where: Base-Base interactions energy: -250.137 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.996 local terms energy: -94.854831 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -18.167 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: 326 Temperature: 0.733333 Total energy: -323.725176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.725176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.711344 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.955 local terms energy: -84.211643 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 0.777778 Total energy: -328.029463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129766 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -94.516 Base-Backbone interact. energy: 0.430 local terms energy: -90.671854 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -20.238 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: 326 Temperature: 0.822222 Total energy: -305.753988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.014769 (E_RNA) where: Base-Base interactions energy: -212.659 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.037 local terms energy: -100.319286 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -23.476 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 0.866667 Total energy: -295.964651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.964651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.945713 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.145 local terms energy: -87.938786 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 0.911111 Total energy: -280.646653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.937825 (E_RNA) where: Base-Base interactions energy: -214.184 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.772 local terms energy: -72.981754 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -16.485 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 0.955556 Total energy: -283.895565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.895565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.875878 (E_RNA) where: Base-Base interactions energy: -202.616 where: short stacking energy: -85.396 Base-Backbone interact. energy: -0.621 local terms energy: -90.639556 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 9.980 (S_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: 326 Temperature: 1.000000 Total energy: -248.548778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.548778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890387 (E_RNA) where: Base-Base interactions energy: -169.905 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.300 local terms energy: -82.685038 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 4.342 (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: 8 ===================================== Write number: 327 Temperature: 0.600000 Total energy: -382.758166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.758166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.848402 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.156 local terms energy: -112.942502 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.644444 Total energy: -351.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.473851 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -96.243 Base-Backbone interact. energy: -0.377 local terms energy: -99.206670 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 0.688889 Total energy: -335.323281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.841091 (E_RNA) where: Base-Base interactions energy: -238.273 where: short stacking energy: -84.888 Base-Backbone interact. energy: -1.278 local terms energy: -97.290017 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 1.518 (S_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: 327 Temperature: 0.733333 Total energy: -330.001218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.001218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.078113 (E_RNA) where: Base-Base interactions energy: -244.538 where: short stacking energy: -98.850 Base-Backbone interact. energy: -1.391 local terms energy: -90.703867 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 0.777778 Total energy: -327.712952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.885682 (E_RNA) where: Base-Base interactions energy: -234.864 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.542 local terms energy: -92.479646 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -19.476 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: 7 ===================================== Write number: 327 Temperature: 0.822222 Total energy: -307.812038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.812038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.879492 (E_RNA) where: Base-Base interactions energy: -217.385 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.046 local terms energy: -95.448963 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 5.067 (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: 327 Temperature: 0.866667 Total energy: -296.846245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.846245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032472 (E_RNA) where: Base-Base interactions energy: -210.803 where: short stacking energy: -76.067 Base-Backbone interact. energy: -1.190 local terms energy: -91.915531 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 0.911111 Total energy: -287.339785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.339785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784198 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.455 local terms energy: -93.206845 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 8.444 (S_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: 327 Temperature: 0.955556 Total energy: -279.592144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.592144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.870228 (E_RNA) where: Base-Base interactions energy: -205.245 where: short stacking energy: -77.229 Base-Backbone interact. energy: -1.339 local terms energy: -81.286035 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 8.278 (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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -260.358120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.358120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.847293 (E_RNA) where: Base-Base interactions energy: -175.417 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.977 local terms energy: -90.453918 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 6.489 (S_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: 328 Temperature: 0.600000 Total energy: -380.690303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.690303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077752 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.123 local terms energy: -114.720185 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -29.519 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.644444 Total energy: -346.965397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994914 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.236 local terms energy: -96.491866 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 0.688889 Total energy: -332.844741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.844741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363912 (E_RNA) where: Base-Base interactions energy: -240.243 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.865 local terms energy: -92.785250 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 0.733333 Total energy: -322.753855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.753855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.527244 (E_RNA) where: Base-Base interactions energy: -242.069 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.329 local terms energy: -84.746175 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 0.777778 Total energy: -328.554240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.554240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.882807 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.067 local terms energy: -91.977541 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -19.909 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 0.822222 Total energy: -310.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.032170 (E_RNA) where: Base-Base interactions energy: -212.791 where: short stacking energy: -85.020 Base-Backbone interact. energy: -0.177 local terms energy: -104.063813 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 6.563 (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: 5 ===================================== Write number: 328 Temperature: 0.866667 Total energy: -294.704277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.704277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857401 (E_RNA) where: Base-Base interactions energy: -210.585 where: short stacking energy: -89.294 Base-Backbone interact. energy: -0.383 local terms energy: -90.888707 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 7.153 (S_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: 328 Temperature: 0.911111 Total energy: -289.808586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.808586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.591684 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -71.518 Base-Backbone interact. energy: -0.625 local terms energy: -94.324628 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 0.955556 Total energy: -273.372017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.372017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.550933 (E_RNA) where: Base-Base interactions energy: -201.866 where: short stacking energy: -77.344 Base-Backbone interact. energy: -1.821 local terms energy: -78.863939 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -16.654 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: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -250.784879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.784879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.607925 (E_RNA) where: Base-Base interactions energy: -170.423 where: short stacking energy: -83.518 Base-Backbone interact. energy: 0.191 local terms energy: -84.375851 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 3.823 (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: 329 Temperature: 0.600000 Total energy: -383.748256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.748256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.162205 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.019 local terms energy: -113.069839 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -30.891 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.644444 Total energy: -347.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409329 (E_RNA) where: Base-Base interactions energy: -248.271 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.354 local terms energy: -98.783973 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -18.318 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: 4 ===================================== Write number: 329 Temperature: 0.688889 Total energy: -347.317167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.317167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.633179 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.770 local terms energy: -93.543112 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -17.780 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 0.733333 Total energy: -328.394023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.394023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.239846 (E_RNA) where: Base-Base interactions energy: -241.338 where: short stacking energy: -97.928 Base-Backbone interact. energy: 0.620 local terms energy: -92.518507 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 0.777778 Total energy: -319.913315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.913315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.028089 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -97.534 Base-Backbone interact. energy: -0.537 local terms energy: -84.650723 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -16.488 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: 329 Temperature: 0.822222 Total energy: -293.858055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.858055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385357 (E_RNA) where: Base-Base interactions energy: -209.128 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.677 local terms energy: -92.580103 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 8.527 (S_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: 329 Temperature: 0.866667 Total energy: -298.819815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.790505 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -88.779 Base-Backbone interact. energy: 1.800 local terms energy: -105.043233 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 5.971 (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: 1 ===================================== Write number: 329 Temperature: 0.911111 Total energy: -304.953038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.953038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.117431 (E_RNA) where: Base-Base interactions energy: -221.335 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.078 local terms energy: -93.881538 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 0.955556 Total energy: -264.010521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553647 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -73.239 Base-Backbone interact. energy: -1.140 local terms energy: -73.465472 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -253.124295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.124295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.860644 (E_RNA) where: Base-Base interactions energy: -171.977 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.615 local terms energy: -87.268615 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -22.012 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.600000 Total energy: -383.278812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.278812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.410576 (E_RNA) where: Base-Base interactions energy: -270.793 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.001 local terms energy: -112.617473 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -29.262 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: 2 ===================================== Write number: 330 Temperature: 0.644444 Total energy: -350.584586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.584586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.703508 (E_RNA) where: Base-Base interactions energy: -257.908 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.462 local terms energy: -92.333685 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -17.733 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: 4 ===================================== Write number: 330 Temperature: 0.688889 Total energy: -342.974896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.974896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248691 (E_RNA) where: Base-Base interactions energy: -250.323 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.624 local terms energy: -92.989249 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 0.733333 Total energy: -333.432569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.432569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.995560 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -99.063 Base-Backbone interact. energy: 0.922 local terms energy: -91.819810 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 0.777778 Total energy: -326.026788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.026788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242089 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -91.632 Base-Backbone interact. energy: -0.599 local terms energy: -91.003243 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 0.822222 Total energy: -296.340601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.099439 (E_RNA) where: Base-Base interactions energy: -213.605 where: short stacking energy: -85.296 Base-Backbone interact. energy: -0.405 local terms energy: -91.089366 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 8.759 (S_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: 330 Temperature: 0.866667 Total energy: -310.864652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.864652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.458901 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.242 local terms energy: -93.139488 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 0.911111 Total energy: -301.714956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.714956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.565345 (E_RNA) where: Base-Base interactions energy: -208.310 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.022 local terms energy: -99.233241 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -24.482 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: 6 ===================================== Write number: 330 Temperature: 0.955556 Total energy: -247.645978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.002691 (E_RNA) where: Base-Base interactions energy: -169.505 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.605 local terms energy: -83.893534 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 6.357 (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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -258.185992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.185992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.910956 (E_RNA) where: Base-Base interactions energy: -193.832 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.921 local terms energy: -74.767730 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.600000 Total energy: -391.383299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.383299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.537344 (E_RNA) where: Base-Base interactions energy: -279.001 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.156 local terms energy: -112.380230 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -28.950 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: 4 ===================================== Write number: 331 Temperature: 0.644444 Total energy: -347.337514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.337514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.542277 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.773 local terms energy: -89.493161 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 0.688889 Total energy: -344.372208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.372208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.441289 (E_RNA) where: Base-Base interactions energy: -248.071 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.453 local terms energy: -95.917713 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -16.740 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: 3 ===================================== Write number: 331 Temperature: 0.733333 Total energy: -334.472368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.472368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.961858 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -100.719 Base-Backbone interact. energy: 0.393 local terms energy: -93.738678 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 0.777778 Total energy: -332.510910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.711379 (E_RNA) where: Base-Base interactions energy: -245.479 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.534 local terms energy: -88.528704 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 0.822222 Total energy: -304.995547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.995547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.979004 (E_RNA) where: Base-Base interactions energy: -226.577 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.752 local terms energy: -86.742979 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 0.866667 Total energy: -290.393933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.393933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672519 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.383 local terms energy: -96.493684 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 9.279 (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: 7 ===================================== Write number: 331 Temperature: 0.911111 Total energy: -303.350389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.350389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.460339 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -89.436 Base-Backbone interact. energy: -0.190 local terms energy: -92.910227 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 6.110 (S_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: 331 Temperature: 0.955556 Total energy: -257.767062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.941940 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -81.404 Base-Backbone interact. energy: -0.261 local terms energy: -88.614535 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 3.175 (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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -261.142846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.491414 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -81.421 Base-Backbone interact. energy: 1.230 local terms energy: -69.639600 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 6.349 (S_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: 332 Temperature: 0.600000 Total energy: -390.472646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.472646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.512355 (E_RNA) where: Base-Base interactions energy: -273.671 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.001 local terms energy: -116.839723 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -29.844 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: 4 ===================================== Write number: 332 Temperature: 0.644444 Total energy: -344.887056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.975526 (E_RNA) where: Base-Base interactions energy: -255.761 where: short stacking energy: -91.970 Base-Backbone interact. energy: 0.127 local terms energy: -89.914923 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 0.688889 Total energy: -341.725841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.725841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.912015 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.463 local terms energy: -96.651951 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -14.786 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: 3 ===================================== Write number: 332 Temperature: 0.733333 Total energy: -337.213562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.642122 (E_RNA) where: Base-Base interactions energy: -246.800 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.561 local terms energy: -93.967632 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 0.777778 Total energy: -330.153538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166980 (E_RNA) where: Base-Base interactions energy: -241.743 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.780 local terms energy: -87.643819 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -15.911 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: 1 ===================================== Write number: 332 Temperature: 0.822222 Total energy: -300.076529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.076529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.815883 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.347 local terms energy: -94.854676 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 0.866667 Total energy: -295.489362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.489362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.695697 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -81.691 Base-Backbone interact. energy: -0.248 local terms energy: -99.132429 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 7.206 (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: 5 ===================================== Write number: 332 Temperature: 0.911111 Total energy: -294.190713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.715953 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.355 local terms energy: -95.136986 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 9.525 (S_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: 332 Temperature: 0.955556 Total energy: -258.005810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431916 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.587 local terms energy: -83.512154 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 8.426 (S_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: 1.000000 Total energy: -250.816191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.816191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.589603 (E_RNA) where: Base-Base interactions energy: -167.472 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.018 local terms energy: -87.099646 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 3.773 (S_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: 333 Temperature: 0.600000 Total energy: -391.990743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274705 (E_RNA) where: Base-Base interactions energy: -276.749 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.568 local terms energy: -115.013442 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.644444 Total energy: -350.691323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.691323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.866729 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.569 local terms energy: -96.087793 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -17.384 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: 4 ===================================== Write number: 333 Temperature: 0.688889 Total energy: -346.664532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.664532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.873579 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.654 local terms energy: -90.975150 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 0.733333 Total energy: -327.081200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.081200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.490561 (E_RNA) where: Base-Base interactions energy: -244.510 where: short stacking energy: -98.544 Base-Backbone interact. energy: 1.299 local terms energy: -87.494903 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 0.777778 Total energy: -336.214691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.214691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.396953 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -95.561 Base-Backbone interact. energy: -0.570 local terms energy: -97.526717 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -19.612 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 0.822222 Total energy: -303.038356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.038356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.475884 (E_RNA) where: Base-Base interactions energy: -217.274 where: short stacking energy: -80.968 Base-Backbone interact. energy: -2.255 local terms energy: -92.033749 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 0.866667 Total energy: -302.623846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.623846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.178798 (E_RNA) where: Base-Base interactions energy: -214.534 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.618 local terms energy: -94.026233 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -22.477 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 0.911111 Total energy: -283.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.517588 (E_RNA) where: Base-Base interactions energy: -197.101 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.603 local terms energy: -94.813041 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 8.638 (S_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: 333 Temperature: 0.955556 Total energy: -252.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.402114 (E_RNA) where: Base-Base interactions energy: -186.006 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.651 local terms energy: -74.744781 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 9.019 (S_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: 1.000000 Total energy: -244.926125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.926125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.583672 (E_RNA) where: Base-Base interactions energy: -164.140 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.418 local terms energy: -88.025636 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 7.658 (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: 8 ===================================== Write number: 334 Temperature: 0.600000 Total energy: -386.127571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.127571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.346939 (E_RNA) where: Base-Base interactions energy: -277.464 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.000 local terms energy: -109.935354 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.644444 Total energy: -353.011960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.011960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.293993 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -99.206 Base-Backbone interact. energy: -0.809 local terms energy: -97.078322 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -18.472 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 0.688889 Total energy: -322.852969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.148313 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -95.054 Base-Backbone interact. energy: -1.209 local terms energy: -85.820815 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 0.733333 Total energy: -335.213167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.213167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322527 (E_RNA) where: Base-Base interactions energy: -254.716 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.434 local terms energy: -80.538191 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 0.777778 Total energy: -328.812361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.812361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.017768 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -98.526 Base-Backbone interact. energy: -1.431 local terms energy: -91.408205 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -19.388 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: 1 ===================================== Write number: 334 Temperature: 0.822222 Total energy: -295.169859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.169859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164354 (E_RNA) where: Base-Base interactions energy: -218.020 where: short stacking energy: -77.583 Base-Backbone interact. energy: -0.534 local terms energy: -83.610566 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 6.994 (S_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: 334 Temperature: 0.866667 Total energy: -295.419268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.419268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.565353 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -79.586 Base-Backbone interact. energy: -0.023 local terms energy: -97.015773 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 6.146 (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: 5 ===================================== Write number: 334 Temperature: 0.911111 Total energy: -291.824990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.824990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.328342 (E_RNA) where: Base-Base interactions energy: -205.429 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.431 local terms energy: -93.468960 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 7.503 (S_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: 334 Temperature: 0.955556 Total energy: -249.972245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.972245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864675 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.900 local terms energy: -72.828992 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 10.892 (S_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: 1.000000 Total energy: -259.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582556 (E_RNA) where: Base-Base interactions energy: -179.441 where: short stacking energy: -84.441 Base-Backbone interact. energy: 0.597 local terms energy: -84.738264 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 4.515 (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: 8 ===================================== Write number: 335 Temperature: 0.600000 Total energy: -386.591095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.591095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.751273 (E_RNA) where: Base-Base interactions energy: -277.384 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.082 local terms energy: -109.724905 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.644444 Total energy: -356.818883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.818883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.105059 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.689 local terms energy: -101.337588 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -18.093 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: 3 ===================================== Write number: 335 Temperature: 0.688889 Total energy: -334.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.252334 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -99.167 Base-Backbone interact. energy: -1.124 local terms energy: -88.342647 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 0.733333 Total energy: -334.796623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.796623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.097325 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -97.105 Base-Backbone interact. energy: -1.767 local terms energy: -96.975625 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -19.402 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: 4 ===================================== Write number: 335 Temperature: 0.777778 Total energy: -332.095600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720037 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -83.953 Base-Backbone interact. energy: -2.537 local terms energy: -91.011092 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 0.822222 Total energy: -304.854051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.854051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566095 (E_RNA) where: Base-Base interactions energy: -210.502 where: short stacking energy: -89.587 Base-Backbone interact. energy: -0.819 local terms energy: -100.245094 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 6.712 (S_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: 335 Temperature: 0.866667 Total energy: -297.796519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.796519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.901994 (E_RNA) where: Base-Base interactions energy: -218.416 where: short stacking energy: -78.527 Base-Backbone interact. energy: -1.739 local terms energy: -86.716205 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 0.911111 Total energy: -254.526368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.526368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.234495 (E_RNA) where: Base-Base interactions energy: -184.486 where: short stacking energy: -76.666 Base-Backbone interact. energy: 0.048 local terms energy: -84.804140 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 0.955556 Total energy: -280.369633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.994714 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -85.435 Base-Backbone interact. energy: 0.873 local terms energy: -81.469561 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 6.625 (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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -250.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.563294 (E_RNA) where: Base-Base interactions energy: -168.875 where: short stacking energy: -75.342 Base-Backbone interact. energy: -0.201 local terms energy: -86.487146 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 5.281 (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: 8 ===================================== Write number: 336 Temperature: 0.600000 Total energy: -387.949041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090645 (E_RNA) where: Base-Base interactions energy: -274.575 where: short stacking energy: -118.138 Base-Backbone interact. energy: -0.001 local terms energy: -114.358816 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.644444 Total energy: -356.804274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.804274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.886784 (E_RNA) where: Base-Base interactions energy: -252.695 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.345 local terms energy: -103.846522 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -16.629 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: 9 ===================================== Write number: 336 Temperature: 0.688889 Total energy: -339.181641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.181641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.776096 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -107.032 Base-Backbone interact. energy: -1.838 local terms energy: -90.603654 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -17.418 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 0.733333 Total energy: -322.912152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.912152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921493 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.958 local terms energy: -87.070334 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 0.777778 Total energy: -340.428153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.428153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580413 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -90.151 Base-Backbone interact. energy: -1.468 local terms energy: -83.494244 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 0.822222 Total energy: -305.913805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.238921 (E_RNA) where: Base-Base interactions energy: -216.653 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.082 local terms energy: -94.503452 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 5.325 (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: 1 ===================================== Write number: 336 Temperature: 0.866667 Total energy: -306.853733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.853733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299489 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.260 local terms energy: -86.195877 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 0.911111 Total energy: -265.340203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.340203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.440270 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.566 local terms energy: -94.982401 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 8.100 (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: 5 ===================================== Write number: 336 Temperature: 0.955556 Total energy: -275.364653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.364653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.305616 (E_RNA) where: Base-Base interactions energy: -199.925 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.197 local terms energy: -86.183248 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 10.941 (S_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: 336 Temperature: 1.000000 Total energy: -235.342922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.577917 (E_RNA) where: Base-Base interactions energy: -162.728 where: short stacking energy: -64.099 Base-Backbone interact. energy: 0.403 local terms energy: -78.253428 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 5.235 (S_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: 337 Temperature: 0.600000 Total energy: -379.953126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.261991 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.156 local terms energy: -114.407038 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.644444 Total energy: -346.247205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.476602 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.188 local terms energy: -99.087761 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 0.688889 Total energy: -347.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.676236 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.367 local terms energy: -98.437538 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -18.410 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: 4 ===================================== Write number: 337 Temperature: 0.733333 Total energy: -340.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.335232 (E_RNA) where: Base-Base interactions energy: -256.838 where: short stacking energy: -95.343 Base-Backbone interact. energy: -0.842 local terms energy: -83.529662 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 0.777778 Total energy: -324.111985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.111985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706614 (E_RNA) where: Base-Base interactions energy: -243.070 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.386 local terms energy: -83.704697 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 0.822222 Total energy: -310.716145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.716145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.273063 (E_RNA) where: Base-Base interactions energy: -218.306 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.069 local terms energy: -98.898269 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 6.557 (S_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: 337 Temperature: 0.866667 Total energy: -306.104231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.104231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.142160 (E_RNA) where: Base-Base interactions energy: -224.821 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.213 local terms energy: -89.041825 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 0.911111 Total energy: -270.560884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.523071 (E_RNA) where: Base-Base interactions energy: -186.264 where: short stacking energy: -76.592 Base-Backbone interact. energy: -0.309 local terms energy: -93.235665 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 8.962 (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: 5 ===================================== Write number: 337 Temperature: 0.955556 Total energy: -282.859838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.859838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.849259 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.273 local terms energy: -94.708081 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 8.989 (S_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: 337 Temperature: 1.000000 Total energy: -223.683219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.683219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841840 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.109 local terms energy: -77.249054 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 5.159 (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: 8 ===================================== Write number: 338 Temperature: 0.600000 Total energy: -384.424420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452193 (E_RNA) where: Base-Base interactions energy: -276.810 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.241 local terms energy: -107.400836 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -31.146 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: 338 Temperature: 0.644444 Total energy: -342.293072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.293072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614692 (E_RNA) where: Base-Base interactions energy: -244.929 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.394 local terms energy: -97.291707 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -19.756 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 0.688889 Total energy: -340.493286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.493286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.709657 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.945 local terms energy: -86.482639 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 0.733333 Total energy: -339.372636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.372636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715816 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.683 local terms energy: -92.950558 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -15.685 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 0.777778 Total energy: -326.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.584663 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -92.289 Base-Backbone interact. energy: -1.262 local terms energy: -89.007095 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 0.822222 Total energy: -301.070997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.070997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.242670 (E_RNA) where: Base-Base interactions energy: -209.330 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.042 local terms energy: -98.870230 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 7.172 (S_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: 338 Temperature: 0.866667 Total energy: -296.779728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.779728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.503917 (E_RNA) where: Base-Base interactions energy: -216.721 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.438 local terms energy: -86.661784 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 6.724 (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: 338 Temperature: 0.911111 Total energy: -273.993791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.993791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.546664 (E_RNA) where: Base-Base interactions energy: -199.888 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.328 local terms energy: -81.330470 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 7.553 (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: 338 Temperature: 0.955556 Total energy: -278.219123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.219123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.636482 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.251 local terms energy: -93.576656 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 11.417 (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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -228.075297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.075297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.172523 (E_RNA) where: Base-Base interactions energy: -156.548 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.117 local terms energy: -79.507069 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 8.097 (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: 8 ===================================== Write number: 339 Temperature: 0.600000 Total energy: -388.219208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.220779 (E_RNA) where: Base-Base interactions energy: -279.195 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.001 local terms energy: -109.024121 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -30.918 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: 9 ===================================== Write number: 339 Temperature: 0.644444 Total energy: -340.739302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.739302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.274922 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -100.325 Base-Backbone interact. energy: -1.183 local terms energy: -92.765317 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -18.093 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 0.688889 Total energy: -342.960519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.960519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.127660 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -90.074 Base-Backbone interact. energy: -1.884 local terms energy: -86.579942 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 0.733333 Total energy: -343.635844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.635844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.701488 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.320 local terms energy: -91.373469 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -15.638 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: 3 ===================================== Write number: 339 Temperature: 0.777778 Total energy: -320.760615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.760615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.062751 (E_RNA) where: Base-Base interactions energy: -236.202 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.307 local terms energy: -87.256350 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 0.822222 Total energy: -313.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.121337 (E_RNA) where: Base-Base interactions energy: -217.003 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.098 local terms energy: -101.020057 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 5.056 (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: 339 Temperature: 0.866667 Total energy: -299.442445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.442445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218204 (E_RNA) where: Base-Base interactions energy: -220.249 where: short stacking energy: -87.280 Base-Backbone interact. energy: -1.550 local terms energy: -86.406380 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 0.911111 Total energy: -284.195523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.195523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.897237 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.091 local terms energy: -103.242365 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 9.702 (S_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: 339 Temperature: 0.955556 Total energy: -266.707976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.866501 (E_RNA) where: Base-Base interactions energy: -194.319 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.254 local terms energy: -80.293393 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 8.159 (S_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: 339 Temperature: 1.000000 Total energy: -221.047874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.047874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.358448 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -62.334 Base-Backbone interact. energy: -0.451 local terms energy: -69.804517 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 7.311 (S_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: 340 Temperature: 0.600000 Total energy: -385.138930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.138930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413224 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.000 local terms energy: -117.383081 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -31.037 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.644444 Total energy: -339.268508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.268508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536867 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.680 local terms energy: -101.278371 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -16.957 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: 2 ===================================== Write number: 340 Temperature: 0.688889 Total energy: -336.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.630275 (E_RNA) where: Base-Base interactions energy: -245.695 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.376 local terms energy: -90.558824 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -15.827 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: 4 ===================================== Write number: 340 Temperature: 0.733333 Total energy: -336.729329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.729329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.995632 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -87.974 Base-Backbone interact. energy: -1.663 local terms energy: -91.025112 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 0.777778 Total energy: -312.131411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.131411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.946662 (E_RNA) where: Base-Base interactions energy: -218.675 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.053 local terms energy: -98.218186 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 4.815 (S_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: 340 Temperature: 0.822222 Total energy: -312.292655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.292655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.087555 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -86.943 Base-Backbone interact. energy: 0.026 local terms energy: -86.032839 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 0.866667 Total energy: -285.574103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549113 (E_RNA) where: Base-Base interactions energy: -203.416 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.303 local terms energy: -89.830498 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 7.975 (S_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: 340 Temperature: 0.911111 Total energy: -287.029695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.029695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.299177 (E_RNA) where: Base-Base interactions energy: -207.664 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.974 local terms energy: -87.853730 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 0.955556 Total energy: -263.225654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.225654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.532069 (E_RNA) where: Base-Base interactions energy: -189.924 where: short stacking energy: -71.079 Base-Backbone interact. energy: 1.669 local terms energy: -82.277081 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 7.306 (S_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: 340 Temperature: 1.000000 Total energy: -230.069605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.069605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.185679 (E_RNA) where: Base-Base interactions energy: -154.137 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.421 local terms energy: -83.705156 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.600000 Total energy: -386.188924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.188924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327107 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.000 local terms energy: -121.213740 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -31.521 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: 2 ===================================== Write number: 341 Temperature: 0.644444 Total energy: -339.558531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.750333 (E_RNA) where: Base-Base interactions energy: -246.160 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.478 local terms energy: -93.112158 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -14.074 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: 341 Temperature: 0.688889 Total energy: -335.279996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.279996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322790 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.563 local terms energy: -95.531388 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -18.578 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: 4 ===================================== Write number: 341 Temperature: 0.733333 Total energy: -333.651677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.651677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.799678 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -84.235 Base-Backbone interact. energy: -1.311 local terms energy: -91.161904 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 0.777778 Total energy: -311.476511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.476511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.966875 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -87.546 Base-Backbone interact. energy: 0.374 local terms energy: -101.520627 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 6.490 (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: 341 Temperature: 0.822222 Total energy: -320.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.903432 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.925 local terms energy: -82.476661 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 0.866667 Total energy: -292.231624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.231624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228185 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.224 local terms energy: -91.601978 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 0.911111 Total energy: -274.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.985845 (E_RNA) where: Base-Base interactions energy: -196.811 where: short stacking energy: -67.582 Base-Backbone interact. energy: -0.730 local terms energy: -84.564104 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 7.001 (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: 10 ===================================== Write number: 341 Temperature: 0.955556 Total energy: -270.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.349931 (E_RNA) where: Base-Base interactions energy: -195.526 where: short stacking energy: -87.502 Base-Backbone interact. energy: 1.633 local terms energy: -88.457185 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 11.832 (S_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: 341 Temperature: 1.000000 Total energy: -233.865842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.865842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176926 (E_RNA) where: Base-Base interactions energy: -164.720 where: short stacking energy: -68.369 Base-Backbone interact. energy: -1.003 local terms energy: -76.454148 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 8.311 (S_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: 342 Temperature: 0.600000 Total energy: -390.647722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894481 (E_RNA) where: Base-Base interactions energy: -274.042 where: short stacking energy: -117.591 Base-Backbone interact. energy: -0.042 local terms energy: -116.810809 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -30.261 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: 2 ===================================== Write number: 342 Temperature: 0.644444 Total energy: -348.626857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.626857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.664419 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.248 local terms energy: -98.608042 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -17.721 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: 9 ===================================== Write number: 342 Temperature: 0.688889 Total energy: -341.181177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.181177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.354147 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.614 local terms energy: -103.374759 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -18.838 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: 4 ===================================== Write number: 342 Temperature: 0.733333 Total energy: -339.211326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.211326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.288834 (E_RNA) where: Base-Base interactions energy: -244.664 where: short stacking energy: -92.121 Base-Backbone interact. energy: -1.548 local terms energy: -94.253363 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 0.777778 Total energy: -326.428076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.428076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.850657 (E_RNA) where: Base-Base interactions energy: -243.301 where: short stacking energy: -95.361 Base-Backbone interact. energy: 1.053 local terms energy: -87.853248 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 0.822222 Total energy: -307.833903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.833903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.791048 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.505 local terms energy: -102.234371 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 5.957 (S_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: 0.866667 Total energy: -299.479355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.479355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254343 (E_RNA) where: Base-Base interactions energy: -223.008 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.998 local terms energy: -83.247794 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -15.399 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: 342 Temperature: 0.911111 Total energy: -291.093692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.093692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.887114 (E_RNA) where: Base-Base interactions energy: -209.595 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.092 local terms energy: -89.682261 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 0.955556 Total energy: -246.612141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.612141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.706409 (E_RNA) where: Base-Base interactions energy: -174.110 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.518 local terms energy: -80.584060 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -259.645203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.645203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.654347 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.040 local terms energy: -72.763492 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.600000 Total energy: -383.056724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.509278 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.000 local terms energy: -113.650597 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.644444 Total energy: -340.132490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.132490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283066 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.451 local terms energy: -93.943736 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -17.143 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: 9 ===================================== Write number: 343 Temperature: 0.688889 Total energy: -332.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.206033 (E_RNA) where: Base-Base interactions energy: -234.781 where: short stacking energy: -92.367 Base-Backbone interact. energy: -1.068 local terms energy: -96.357256 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -17.750 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: 3 ===================================== Write number: 343 Temperature: 0.733333 Total energy: -328.215982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.956390 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -96.596 Base-Backbone interact. energy: -0.814 local terms energy: -83.442709 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 0.777778 Total energy: -339.187362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.187362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.941670 (E_RNA) where: Base-Base interactions energy: -244.839 where: short stacking energy: -96.644 Base-Backbone interact. energy: -1.521 local terms energy: -93.581267 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -19.594 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 0.822222 Total energy: -302.336865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.988117 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.227 local terms energy: -89.714062 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 7.651 (S_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: 343 Temperature: 0.866667 Total energy: -305.234424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.234424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098569 (E_RNA) where: Base-Base interactions energy: -208.598 where: short stacking energy: -87.214 Base-Backbone interact. energy: 0.251 local terms energy: -102.751025 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 5.864 (S_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: 343 Temperature: 0.911111 Total energy: -263.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.856663 (E_RNA) where: Base-Base interactions energy: -176.853 where: short stacking energy: -86.626 Base-Backbone interact. energy: -1.630 local terms energy: -90.373255 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 5.724 (S_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: 343 Temperature: 0.955556 Total energy: -284.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.380101 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.181 local terms energy: -88.540862 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 8.781 (S_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: 343 Temperature: 1.000000 Total energy: -273.721674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.721674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.433508 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.582 local terms energy: -89.676821 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 7.712 (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: 8 ===================================== Write number: 344 Temperature: 0.600000 Total energy: -390.235130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.235130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.832422 (E_RNA) where: Base-Base interactions energy: -273.597 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.041 local terms energy: -117.785690 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.644444 Total energy: -342.849771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.849771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.049844 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -95.861 Base-Backbone interact. energy: 0.567 local terms energy: -94.193994 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -17.900 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: 3 ===================================== Write number: 344 Temperature: 0.688889 Total energy: -325.867833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.655671 (E_RNA) where: Base-Base interactions energy: -236.775 where: short stacking energy: -89.668 Base-Backbone interact. energy: -0.477 local terms energy: -91.966440 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 0.733333 Total energy: -336.286258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.286258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.291180 (E_RNA) where: Base-Base interactions energy: -243.244 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.686 local terms energy: -92.360942 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -15.940 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: 4 ===================================== Write number: 344 Temperature: 0.777778 Total energy: -335.466100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.466100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.911354 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -95.531 Base-Backbone interact. energy: -3.451 local terms energy: -87.345118 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -19.413 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: 1 ===================================== Write number: 344 Temperature: 0.822222 Total energy: -300.860141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.860141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.846686 (E_RNA) where: Base-Base interactions energy: -221.008 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.112 local terms energy: -86.726054 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 6.987 (S_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: 344 Temperature: 0.866667 Total energy: -291.168859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.168859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.171262 (E_RNA) where: Base-Base interactions energy: -206.987 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.275 local terms energy: -89.909073 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 6.002 (S_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: 344 Temperature: 0.911111 Total energy: -262.555616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.555616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.794097 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -89.246 Base-Backbone interact. energy: -0.401 local terms energy: -86.135090 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 6.238 (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: 10 ===================================== Write number: 344 Temperature: 0.955556 Total energy: -271.341250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.341250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.743551 (E_RNA) where: Base-Base interactions energy: -196.696 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.242 local terms energy: -83.289975 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 8.402 (S_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: 344 Temperature: 1.000000 Total energy: -274.141072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.141072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.558420 (E_RNA) where: Base-Base interactions energy: -195.902 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.716 local terms energy: -84.960031 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.600000 Total energy: -386.886493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.886493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.255499 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.000 local terms energy: -117.394500 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.644444 Total energy: -335.570995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.570995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008007 (E_RNA) where: Base-Base interactions energy: -247.329 where: short stacking energy: -97.273 Base-Backbone interact. energy: 0.012 local terms energy: -91.494665 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 0.688889 Total energy: -342.412525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.412525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.492272 (E_RNA) where: Base-Base interactions energy: -252.736 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.432 local terms energy: -90.050205 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 0.733333 Total energy: -325.304519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.304519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.352401 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.787 local terms energy: -89.556343 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -19.549 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: 4 ===================================== Write number: 345 Temperature: 0.777778 Total energy: -324.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.258329 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -91.107 Base-Backbone interact. energy: -1.941 local terms energy: -87.136616 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -18.132 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: 7 ===================================== Write number: 345 Temperature: 0.822222 Total energy: -294.093395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.093395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.447839 (E_RNA) where: Base-Base interactions energy: -200.816 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.330 local terms energy: -98.301700 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 5.354 (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: 1 ===================================== Write number: 345 Temperature: 0.866667 Total energy: -301.220229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.220229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.102122 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.063 local terms energy: -92.136225 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 0.911111 Total energy: -293.032617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.032617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.435820 (E_RNA) where: Base-Base interactions energy: -209.785 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.854 local terms energy: -89.797044 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 7.403 (S_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: 345 Temperature: 0.955556 Total energy: -243.215935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.215935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.138174 (E_RNA) where: Base-Base interactions energy: -166.973 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.903 local terms energy: -82.262002 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 6.922 (S_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: 345 Temperature: 1.000000 Total energy: -263.885411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.885411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.085354 (E_RNA) where: Base-Base interactions energy: -197.255 where: short stacking energy: -73.160 Base-Backbone interact. energy: -0.620 local terms energy: -73.210773 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 7.200 (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: 346 Temperature: 0.600000 Total energy: -389.400785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.608668 (E_RNA) where: Base-Base interactions energy: -275.296 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.279 local terms energy: -114.033915 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -30.251 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: 3 ===================================== Write number: 346 Temperature: 0.644444 Total energy: -328.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.240977 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -94.349 Base-Backbone interact. energy: -1.038 local terms energy: -90.309639 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 0.688889 Total energy: -343.734817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.734817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.864737 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.513 local terms energy: -94.356328 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -16.590 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: 9 ===================================== Write number: 346 Temperature: 0.733333 Total energy: -334.557891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.557891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.861434 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -96.010 Base-Backbone interact. energy: -1.772 local terms energy: -95.225523 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.846 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: 7 ===================================== Write number: 346 Temperature: 0.777778 Total energy: -295.232623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.232623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.553300 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -86.982 Base-Backbone interact. energy: 1.219 local terms energy: -94.950871 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -22.105 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 0.822222 Total energy: -333.980640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.980640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.656036 (E_RNA) where: Base-Base interactions energy: -237.277 where: short stacking energy: -83.914 Base-Backbone interact. energy: -1.071 local terms energy: -98.307398 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 2.675 (S_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: 346 Temperature: 0.866667 Total energy: -302.394434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.394434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.239576 (E_RNA) where: Base-Base interactions energy: -208.954 where: short stacking energy: -95.528 Base-Backbone interact. energy: -1.125 local terms energy: -100.160760 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 7.845 (S_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: 346 Temperature: 0.911111 Total energy: -296.851711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.851711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.621910 (E_RNA) where: Base-Base interactions energy: -218.107 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.101 local terms energy: -88.072441 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 0.955556 Total energy: -262.538096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.341676 (E_RNA) where: Base-Base interactions energy: -181.867 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.087 local terms energy: -86.388144 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 5.804 (S_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: 346 Temperature: 1.000000 Total energy: -274.014494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.014494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.348447 (E_RNA) where: Base-Base interactions energy: -194.782 where: short stacking energy: -78.369 Base-Backbone interact. energy: -1.118 local terms energy: -88.182817 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.600000 Total energy: -390.288444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.288444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502008 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -121.687 Base-Backbone interact. energy: -0.000 local terms energy: -114.242326 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.644444 Total energy: -346.047493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.047493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.119715 (E_RNA) where: Base-Base interactions energy: -252.147 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.332 local terms energy: -93.639872 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -16.595 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: 3 ===================================== Write number: 347 Temperature: 0.688889 Total energy: -339.699625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.699625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.577478 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -97.366 Base-Backbone interact. energy: -1.274 local terms energy: -92.157659 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 0.733333 Total energy: -335.997306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.997306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.059650 (E_RNA) where: Base-Base interactions energy: -238.987 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.789 local terms energy: -96.283675 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -19.717 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: 7 ===================================== Write number: 347 Temperature: 0.777778 Total energy: -302.736797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.736797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.278134 (E_RNA) where: Base-Base interactions energy: -209.945 where: short stacking energy: -81.740 Base-Backbone interact. energy: 0.092 local terms energy: -98.424548 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 5.541 (S_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: 347 Temperature: 0.822222 Total energy: -331.559528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.559528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.093572 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -79.937 Base-Backbone interact. energy: -1.251 local terms energy: -89.372525 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 0.866667 Total energy: -290.252905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.252905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.689140 (E_RNA) where: Base-Base interactions energy: -203.278 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.473 local terms energy: -95.815547 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 0.911111 Total energy: -268.103067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.103067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.999876 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -86.638 Base-Backbone interact. energy: 0.701 local terms energy: -91.252718 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -17.422 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 0.955556 Total energy: -299.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002217 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -78.101 Base-Backbone interact. energy: -0.724 local terms energy: -93.844027 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -269.451213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.451213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.245691 (E_RNA) where: Base-Base interactions energy: -193.007 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.241 local terms energy: -84.084168 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.600000 Total energy: -387.991996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.991996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.107590 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.000 local terms energy: -113.711966 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.644444 Total energy: -347.052207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.085688 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.323 local terms energy: -96.817735 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -16.994 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: 348 Temperature: 0.688889 Total energy: -335.643642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.643642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.663803 (E_RNA) where: Base-Base interactions energy: -243.825 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.884 local terms energy: -90.954077 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -17.997 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: 3 ===================================== Write number: 348 Temperature: 0.733333 Total energy: -326.042277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.042277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.065095 (E_RNA) where: Base-Base interactions energy: -237.909 where: short stacking energy: -92.692 Base-Backbone interact. energy: -1.040 local terms energy: -89.773267 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 0.777778 Total energy: -340.139206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.139206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.333282 (E_RNA) where: Base-Base interactions energy: -251.173 where: short stacking energy: -87.861 Base-Backbone interact. energy: -2.231 local terms energy: -87.264573 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 0.822222 Total energy: -292.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.127930 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -82.779 Base-Backbone interact. energy: 0.625 local terms energy: -94.197260 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 4.471 (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: 10 ===================================== Write number: 348 Temperature: 0.866667 Total energy: -293.113754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.113754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.126047 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.529 local terms energy: -87.922555 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 0.911111 Total energy: -267.071209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.071209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.417216 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.401 local terms energy: -83.878308 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 4.346 (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: 1 ===================================== Write number: 348 Temperature: 0.955556 Total energy: -294.338503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.038303 (E_RNA) where: Base-Base interactions energy: -213.629 where: short stacking energy: -82.052 Base-Backbone interact. energy: -0.248 local terms energy: -88.179780 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -254.910439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.910439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.526957 (E_RNA) where: Base-Base interactions energy: -187.744 where: short stacking energy: -66.649 Base-Backbone interact. energy: 0.233 local terms energy: -77.376520 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.600000 Total energy: -391.008553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.008553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008553 (E_RNA) where: Base-Base interactions energy: -274.894 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.041 local terms energy: -116.073163 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -30.563 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: 349 Temperature: 0.644444 Total energy: -337.284430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399621 (E_RNA) where: Base-Base interactions energy: -242.732 where: short stacking energy: -96.125 Base-Backbone interact. energy: -1.717 local terms energy: -92.951176 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -16.281 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: 349 Temperature: 0.688889 Total energy: -342.721807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.721807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735241 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.074 local terms energy: -92.716787 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -14.406 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: 4 ===================================== Write number: 349 Temperature: 0.733333 Total energy: -342.005505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.005505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.175741 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -89.830 Base-Backbone interact. energy: -2.343 local terms energy: -86.384555 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 0.777778 Total energy: -315.808801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.808801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176398 (E_RNA) where: Base-Base interactions energy: -231.382 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.989 local terms energy: -86.766750 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 0.822222 Total energy: -303.382971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.382971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.495668 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -84.481 Base-Backbone interact. energy: -0.661 local terms energy: -102.178000 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 5.113 (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: 349 Temperature: 0.866667 Total energy: -298.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.268708 (E_RNA) where: Base-Base interactions energy: -213.558 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.389 local terms energy: -90.321547 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 5.739 (S_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: 349 Temperature: 0.911111 Total energy: -289.536363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.536363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.718006 (E_RNA) where: Base-Base interactions energy: -204.663 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.098 local terms energy: -92.851005 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 0.955556 Total energy: -266.152811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.152811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286807 (E_RNA) where: Base-Base interactions energy: -179.816 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.318 local terms energy: -92.152757 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -19.815 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -255.624819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.624819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.139395 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.203 local terms energy: -85.068422 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.600000 Total energy: -383.678375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.678375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890497 (E_RNA) where: Base-Base interactions energy: -267.589 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.239 local terms energy: -116.061969 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -30.427 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: 350 Temperature: 0.644444 Total energy: -343.710972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.710972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.904842 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.682 local terms energy: -97.547928 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -16.214 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: 4 ===================================== Write number: 350 Temperature: 0.688889 Total energy: -349.624671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.892338 (E_RNA) where: Base-Base interactions energy: -252.076 where: short stacking energy: -92.251 Base-Backbone interact. energy: -2.714 local terms energy: -95.668902 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 0.733333 Total energy: -339.861743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.861743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.932733 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.319 local terms energy: -86.915615 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 0.777778 Total energy: -309.857369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.857369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.031041 (E_RNA) where: Base-Base interactions energy: -208.368 where: short stacking energy: -81.994 Base-Backbone interact. energy: 0.125 local terms energy: -106.788092 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 5.174 (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: 3 ===================================== Write number: 350 Temperature: 0.822222 Total energy: -304.201506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.119116 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.874 local terms energy: -80.104574 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 0.866667 Total energy: -283.288165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.288165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.281542 (E_RNA) where: Base-Base interactions energy: -207.551 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.854 local terms energy: -81.988846 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 0.911111 Total energy: -289.289311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.289311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.940481 (E_RNA) where: Base-Base interactions energy: -203.644 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.768 local terms energy: -92.975737 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 7.651 (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: 350 Temperature: 0.955556 Total energy: -283.737496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.672906 (E_RNA) where: Base-Base interactions energy: -203.094 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.251 local terms energy: -89.132204 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -260.749760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.749760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.575902 (E_RNA) where: Base-Base interactions energy: -173.608 where: short stacking energy: -81.745 Base-Backbone interact. energy: -0.791 local terms energy: -93.177046 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 6.826 (S_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: 351 Temperature: 0.600000 Total energy: -383.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.367033 (E_RNA) where: Base-Base interactions energy: -268.958 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.239 local terms energy: -114.233606 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.644444 Total energy: -354.777248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.295873 (E_RNA) where: Base-Base interactions energy: -258.903 where: short stacking energy: -92.877 Base-Backbone interact. energy: -1.305 local terms energy: -96.255711 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 0.688889 Total energy: -333.768016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.768016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.972891 (E_RNA) where: Base-Base interactions energy: -248.563 where: short stacking energy: -101.030 Base-Backbone interact. energy: -1.034 local terms energy: -84.375377 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -16.585 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: 2 ===================================== Write number: 351 Temperature: 0.733333 Total energy: -342.574346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.574346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.711148 (E_RNA) where: Base-Base interactions energy: -247.965 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.811 local terms energy: -93.935847 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -16.989 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: 7 ===================================== Write number: 351 Temperature: 0.777778 Total energy: -310.982011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.982011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.810378 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.783 local terms energy: -93.856238 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 4.828 (S_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: 351 Temperature: 0.822222 Total energy: -302.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080598 (E_RNA) where: Base-Base interactions energy: -226.346 where: short stacking energy: -89.255 Base-Backbone interact. energy: -1.400 local terms energy: -76.528609 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 0.866667 Total energy: -268.406782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.406782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.787696 (E_RNA) where: Base-Base interactions energy: -193.041 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.212 local terms energy: -85.142333 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 0.911111 Total energy: -277.790274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.790274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.013404 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.285 local terms energy: -94.421230 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 0.955556 Total energy: -280.623888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.623888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.222895 (E_RNA) where: Base-Base interactions energy: -198.718 where: short stacking energy: -85.634 Base-Backbone interact. energy: 0.146 local terms energy: -89.678999 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -249.388471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.391605 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -71.494 Base-Backbone interact. energy: 0.679 local terms energy: -84.217583 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: 2.003 (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: 8 ===================================== Write number: 352 Temperature: 0.600000 Total energy: -386.161511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.161511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.355645 (E_RNA) where: Base-Base interactions energy: -272.073 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.238 local terms energy: -114.044871 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -30.268 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: 4 ===================================== Write number: 352 Temperature: 0.644444 Total energy: -349.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.601286 (E_RNA) where: Base-Base interactions energy: -255.691 where: short stacking energy: -88.861 Base-Backbone interact. energy: -1.654 local terms energy: -92.256380 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -19.211 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: 2 ===================================== Write number: 352 Temperature: 0.688889 Total energy: -341.569756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.569756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.716816 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -101.377 Base-Backbone interact. energy: -0.397 local terms energy: -92.399248 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -15.563 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: 9 ===================================== Write number: 352 Temperature: 0.733333 Total energy: -332.249816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.454691 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -101.020 Base-Backbone interact. energy: -1.036 local terms energy: -82.865967 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -16.751 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: 3 ===================================== Write number: 352 Temperature: 0.777778 Total energy: -311.342600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.939796 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -85.945 Base-Backbone interact. energy: 1.060 local terms energy: -88.610971 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 0.822222 Total energy: -309.103925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.103925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.318691 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.567 local terms energy: -96.682729 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 6.215 (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: 1 ===================================== Write number: 352 Temperature: 0.866667 Total energy: -278.072109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.072109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.452808 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.193 local terms energy: -86.129085 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 0.911111 Total energy: -282.989721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.989721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.706211 (E_RNA) where: Base-Base interactions energy: -205.958 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.237 local terms energy: -85.713920 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 0.955556 Total energy: -290.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.957725 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -94.467 Base-Backbone interact. energy: 1.041 local terms energy: -92.916883 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -241.808004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.808004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.283096 (E_RNA) where: Base-Base interactions energy: -161.316 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.370 local terms energy: -81.596734 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 1.475 (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: 8 ===================================== Write number: 353 Temperature: 0.600000 Total energy: -388.942766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.034862 (E_RNA) where: Base-Base interactions energy: -275.218 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.000 local terms energy: -114.866725 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.644444 Total energy: -344.293228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.293228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.359456 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.516 local terms energy: -95.220965 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -16.653 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: 4 ===================================== Write number: 353 Temperature: 0.688889 Total energy: -346.582209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.933770 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -94.161 Base-Backbone interact. energy: -1.499 local terms energy: -97.759430 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 0.733333 Total energy: -332.459471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.459471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.496441 (E_RNA) where: Base-Base interactions energy: -235.800 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.599 local terms energy: -96.096642 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -18.099 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: 3 ===================================== Write number: 353 Temperature: 0.777778 Total energy: -316.987005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.822715 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -87.128 Base-Backbone interact. energy: -1.321 local terms energy: -87.837010 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 0.822222 Total energy: -301.632901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.852308 (E_RNA) where: Base-Base interactions energy: -210.920 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.738 local terms energy: -93.193738 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 3.219 (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: 353 Temperature: 0.866667 Total energy: -272.768246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.768246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.381385 (E_RNA) where: Base-Base interactions energy: -193.251 where: short stacking energy: -69.386 Base-Backbone interact. energy: 0.109 local terms energy: -89.360259 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 0.911111 Total energy: -299.066698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.066698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.348439 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.331 local terms energy: -92.339908 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 0.955556 Total energy: -284.641417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.641417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.044032 (E_RNA) where: Base-Base interactions energy: -196.909 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.875 local terms energy: -98.742616 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -235.847347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.847347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.435952 (E_RNA) where: Base-Base interactions energy: -161.156 where: short stacking energy: -63.727 Base-Backbone interact. energy: -0.498 local terms energy: -77.781775 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 3.589 (S_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: 354 Temperature: 0.600000 Total energy: -383.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.515988 (E_RNA) where: Base-Base interactions energy: -271.922 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.000 local terms energy: -111.981406 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.644444 Total energy: -343.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.258214 (E_RNA) where: Base-Base interactions energy: -247.460 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.519 local terms energy: -95.278965 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -15.299 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: 4 ===================================== Write number: 354 Temperature: 0.688889 Total energy: -348.848888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.848888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.136692 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -93.161 Base-Backbone interact. energy: -1.207 local terms energy: -92.710404 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 0.733333 Total energy: -324.945804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.049707 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -91.282 Base-Backbone interact. energy: -0.829 local terms energy: -90.221380 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -16.222 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: 3 ===================================== Write number: 354 Temperature: 0.777778 Total energy: -317.520690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.758445 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.466 local terms energy: -84.596335 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 0.822222 Total energy: -288.329339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.742570 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -82.332 Base-Backbone interact. energy: -0.354 local terms energy: -92.198803 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 4.413 (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: 10 ===================================== Write number: 354 Temperature: 0.866667 Total energy: -299.487146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.487146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.416791 (E_RNA) where: Base-Base interactions energy: -216.318 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.473 local terms energy: -92.833753 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 0.911111 Total energy: -293.030506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.030506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.748401 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.167 local terms energy: -90.468915 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 4.718 (S_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: 354 Temperature: 0.955556 Total energy: -250.693705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.693705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.208815 (E_RNA) where: Base-Base interactions energy: -174.146 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.491 local terms energy: -80.572149 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 4.515 (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: 354 Temperature: 1.000000 Total energy: -279.096669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.965719 (E_RNA) where: Base-Base interactions energy: -200.561 where: short stacking energy: -74.481 Base-Backbone interact. energy: 0.665 local terms energy: -88.069452 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.140 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.600000 Total energy: -384.602358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699203 (E_RNA) where: Base-Base interactions energy: -266.433 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.001 local terms energy: -118.264592 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -30.969 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: 4 ===================================== Write number: 355 Temperature: 0.644444 Total energy: -352.255847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.255847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.532359 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -93.214 Base-Backbone interact. energy: -0.640 local terms energy: -94.420564 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 0.688889 Total energy: -339.776465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.776465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.943811 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.397 local terms energy: -92.502001 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -15.676 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: 9 ===================================== Write number: 355 Temperature: 0.733333 Total energy: -327.001501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.001501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.383523 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.817 local terms energy: -93.537619 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -18.756 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: 3 ===================================== Write number: 355 Temperature: 0.777778 Total energy: -319.631923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.596241 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.801 local terms energy: -87.255374 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 0.822222 Total energy: -296.473665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.473665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.505966 (E_RNA) where: Base-Base interactions energy: -200.036 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.359 local terms energy: -100.110260 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 4.032 (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: 10 ===================================== Write number: 355 Temperature: 0.866667 Total energy: -298.154228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.154228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.567924 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.995 local terms energy: -95.786340 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 0.911111 Total energy: -292.673214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.673214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.959585 (E_RNA) where: Base-Base interactions energy: -209.695 where: short stacking energy: -81.081 Base-Backbone interact. energy: -1.048 local terms energy: -89.293280 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 0.955556 Total energy: -251.844171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.844171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.013238 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -67.065 Base-Backbone interact. energy: -1.168 local terms energy: -81.942799 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 4.169 (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: 355 Temperature: 1.000000 Total energy: -263.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.420049 (E_RNA) where: Base-Base interactions energy: -188.926 where: short stacking energy: -69.475 Base-Backbone interact. energy: 0.736 local terms energy: -85.396906 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.600000 Total energy: -380.058213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.058213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081720 (E_RNA) where: Base-Base interactions energy: -264.779 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.000 local terms energy: -115.518321 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.644444 Total energy: -344.692562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.692562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.905478 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -88.177 Base-Backbone interact. energy: -1.545 local terms energy: -89.001372 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 0.688889 Total energy: -333.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.817516 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -96.524 Base-Backbone interact. energy: -0.433 local terms energy: -94.488362 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -17.062 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: 2 ===================================== Write number: 356 Temperature: 0.733333 Total energy: -338.834981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.834981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.834981 (E_RNA) where: Base-Base interactions energy: -247.601 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.211 local terms energy: -91.022987 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -15.790 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: 356 Temperature: 0.777778 Total energy: -317.488284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.488284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949528 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.465 local terms energy: -87.253408 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 0.822222 Total energy: -305.905551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.905551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.448898 (E_RNA) where: Base-Base interactions energy: -212.803 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.001 local terms energy: -96.645041 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 3.543 (S_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: 356 Temperature: 0.866667 Total energy: -295.805511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.805511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.593630 (E_RNA) where: Base-Base interactions energy: -205.111 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.379 local terms energy: -98.806914 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 0.911111 Total energy: -301.415613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.415613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.543736 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.770 local terms energy: -92.037736 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 0.955556 Total energy: -273.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.509969 (E_RNA) where: Base-Base interactions energy: -198.177 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.264 local terms energy: -83.068428 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 7.776 (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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -258.324389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.565151 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.271 local terms energy: -86.259695 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 4.241 (S_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: 357 Temperature: 0.600000 Total energy: -381.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003197 (E_RNA) where: Base-Base interactions energy: -268.571 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.000 local terms energy: -113.432119 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -31.270 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: 4 ===================================== Write number: 357 Temperature: 0.644444 Total energy: -352.426874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.426874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.804573 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -91.480 Base-Backbone interact. energy: -1.794 local terms energy: -95.031071 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 0.688889 Total energy: -328.093998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.093998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.222863 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.926 local terms energy: -90.745108 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -18.891 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: 3 ===================================== Write number: 357 Temperature: 0.733333 Total energy: -320.031448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.031448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.843255 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.655 local terms energy: -86.514869 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 0.777778 Total energy: -336.490823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.490823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695736 (E_RNA) where: Base-Base interactions energy: -249.061 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.367 local terms energy: -87.267425 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -17.318 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: 357 Temperature: 0.822222 Total energy: -313.496935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.496935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.841110 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.010 local terms energy: -102.118412 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 4.344 (S_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: 357 Temperature: 0.866667 Total energy: -295.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.471305 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -66.234 Base-Backbone interact. energy: -1.000 local terms energy: -96.421079 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 0.911111 Total energy: -289.171148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.171148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.700206 (E_RNA) where: Base-Base interactions energy: -211.435 where: short stacking energy: -78.615 Base-Backbone interact. energy: -1.116 local terms energy: -82.148713 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 5.529 (S_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: 357 Temperature: 0.955556 Total energy: -288.520979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.520979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749435 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -86.711 Base-Backbone interact. energy: 0.087 local terms energy: -88.880025 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -240.371357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.371357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.609846 (E_RNA) where: Base-Base interactions energy: -159.457 where: short stacking energy: -70.405 Base-Backbone interact. energy: 0.007 local terms energy: -86.159824 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 5.238 (S_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: 358 Temperature: 0.600000 Total energy: -388.171919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.248441 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.082 local terms energy: -118.831855 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.644444 Total energy: -355.094069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.094069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323529 (E_RNA) where: Base-Base interactions energy: -263.790 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.936 local terms energy: -90.598323 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -19.855 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: 3 ===================================== Write number: 358 Temperature: 0.688889 Total energy: -335.064085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.123862 (E_RNA) where: Base-Base interactions energy: -243.412 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.899 local terms energy: -93.427561 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 0.733333 Total energy: -328.587470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.587470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.613611 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -93.737 Base-Backbone interact. energy: -0.945 local terms energy: -89.632692 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -18.273 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: 2 ===================================== Write number: 358 Temperature: 0.777778 Total energy: -340.886973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.886973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.136966 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.781 local terms energy: -91.666896 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -17.950 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: 7 ===================================== Write number: 358 Temperature: 0.822222 Total energy: -309.689434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.689434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.453796 (E_RNA) where: Base-Base interactions energy: -224.533 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.116 local terms energy: -89.804781 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 4.764 (S_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: 358 Temperature: 0.866667 Total energy: -282.173221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.173221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.431653 (E_RNA) where: Base-Base interactions energy: -199.373 where: short stacking energy: -81.127 Base-Backbone interact. energy: -1.449 local terms energy: -91.609689 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 10.258 (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: 1 ===================================== Write number: 358 Temperature: 0.911111 Total energy: -286.616424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.616424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.615202 (E_RNA) where: Base-Base interactions energy: -203.354 where: short stacking energy: -72.805 Base-Backbone interact. energy: -0.209 local terms energy: -92.597757 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 0.955556 Total energy: -302.019300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.019083 (E_RNA) where: Base-Base interactions energy: -214.911 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.132 local terms energy: -95.459091 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -223.224163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.515522 (E_RNA) where: Base-Base interactions energy: -159.240 where: short stacking energy: -70.849 Base-Backbone interact. energy: 0.420 local terms energy: -69.695994 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 5.291 (S_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: 359 Temperature: 0.600000 Total energy: -390.022956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.037603 (E_RNA) where: Base-Base interactions energy: -277.473 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.000 local terms energy: -112.564344 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -29.662 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: 3 ===================================== Write number: 359 Temperature: 0.644444 Total energy: -343.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.276650 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.774 local terms energy: -91.016184 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 0.688889 Total energy: -341.319393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.319393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.860381 (E_RNA) where: Base-Base interactions energy: -243.031 where: short stacking energy: -87.717 Base-Backbone interact. energy: -2.679 local terms energy: -96.894872 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 0.733333 Total energy: -341.144174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.144174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291267 (E_RNA) where: Base-Base interactions energy: -245.696 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.656 local terms energy: -94.939131 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -18.053 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: 9 ===================================== Write number: 359 Temperature: 0.777778 Total energy: -331.497388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.497388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.559290 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.492 local terms energy: -87.721691 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -13.723 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: 7 ===================================== Write number: 359 Temperature: 0.822222 Total energy: -308.729507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.729507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.084815 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.011 local terms energy: -101.606992 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 0.866667 Total energy: -298.876569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.876569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421985 (E_RNA) where: Base-Base interactions energy: -223.211 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.454 local terms energy: -86.757199 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -20.316 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 0.911111 Total energy: -303.397046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.648925 (E_RNA) where: Base-Base interactions energy: -218.618 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.512 local terms energy: -92.879420 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 0.955556 Total energy: -283.950450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.950450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.555091 (E_RNA) where: Base-Base interactions energy: -207.631 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.767 local terms energy: -83.331241 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 7.605 (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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -227.895282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.895282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.950433 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.975 local terms energy: -83.755824 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 8.055 (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: 8 ===================================== Write number: 360 Temperature: 0.600000 Total energy: -385.792703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.836391 (E_RNA) where: Base-Base interactions energy: -272.730 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.000 local terms energy: -113.514670 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.644444 Total energy: -336.023825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576502 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.431 local terms energy: -92.151153 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 0.688889 Total energy: -343.925577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.925577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.102811 (E_RNA) where: Base-Base interactions energy: -251.945 where: short stacking energy: -87.532 Base-Backbone interact. energy: -1.628 local terms energy: -90.869386 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 0.733333 Total energy: -345.788084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.788084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983906 (E_RNA) where: Base-Base interactions energy: -249.187 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.353 local terms energy: -96.443261 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -16.142 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: 9 ===================================== Write number: 360 Temperature: 0.777778 Total energy: -333.277438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.277438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547575 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.468 local terms energy: -88.707944 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 0.822222 Total energy: -305.971186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.971186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.402452 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.584 local terms energy: -101.348052 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 0.866667 Total energy: -309.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.792093 (E_RNA) where: Base-Base interactions energy: -224.219 where: short stacking energy: -90.969 Base-Backbone interact. energy: -1.733 local terms energy: -90.866880 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 6.829 (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: 5 ===================================== Write number: 360 Temperature: 0.911111 Total energy: -304.388566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.388566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.728289 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -96.220 Base-Backbone interact. energy: -1.238 local terms energy: -96.924302 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 12.340 (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: 1 ===================================== Write number: 360 Temperature: 0.955556 Total energy: -289.255156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.255156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405680 (E_RNA) where: Base-Base interactions energy: -204.897 where: short stacking energy: -71.595 Base-Backbone interact. energy: -1.623 local terms energy: -90.819991 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -237.929990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.929990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.661539 (E_RNA) where: Base-Base interactions energy: -161.318 where: short stacking energy: -78.788 Base-Backbone interact. energy: -0.260 local terms energy: -81.083340 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 4.732 (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: 8 ===================================== Write number: 361 Temperature: 0.600000 Total energy: -388.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530981 (E_RNA) where: Base-Base interactions energy: -275.591 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.003 local terms energy: -113.046581 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.644444 Total energy: -351.238291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.238291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.434843 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.658 local terms energy: -90.167148 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 0.688889 Total energy: -331.957933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.957933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.614189 (E_RNA) where: Base-Base interactions energy: -241.017 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.536 local terms energy: -92.354917 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 0.733333 Total energy: -344.773735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906238 (E_RNA) where: Base-Base interactions energy: -247.838 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.451 local terms energy: -96.617549 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -18.664 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 0.777778 Total energy: -321.583268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.583268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.027200 (E_RNA) where: Base-Base interactions energy: -229.828 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.872 local terms energy: -91.784473 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 0.822222 Total energy: -313.572992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.572992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.034622 (E_RNA) where: Base-Base interactions energy: -227.904 where: short stacking energy: -89.355 Base-Backbone interact. energy: -1.715 local terms energy: -91.415755 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 7.462 (S_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: 361 Temperature: 0.866667 Total energy: -309.259747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.259747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.403491 (E_RNA) where: Base-Base interactions energy: -214.161 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.111 local terms energy: -99.328555 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 0.911111 Total energy: -285.383070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.383070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.349691 (E_RNA) where: Base-Base interactions energy: -208.040 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.849 local terms energy: -85.106686 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 0.955556 Total energy: -299.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289059 (E_RNA) where: Base-Base interactions energy: -216.876 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.374 local terms energy: -93.038853 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 11.226 (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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -249.395333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.988715 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.265 local terms energy: -79.873033 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 3.593 (S_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: 362 Temperature: 0.600000 Total energy: -385.537840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.615412 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.078 local terms energy: -113.852306 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -29.701 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: 4 ===================================== Write number: 362 Temperature: 0.644444 Total energy: -354.583108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.837718 (E_RNA) where: Base-Base interactions energy: -257.802 where: short stacking energy: -90.909 Base-Backbone interact. energy: -1.336 local terms energy: -95.803965 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 0.688889 Total energy: -346.755532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.755532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771962 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.467 local terms energy: -97.880966 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -17.251 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: 3 ===================================== Write number: 362 Temperature: 0.733333 Total energy: -328.234397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.234397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.921397 (E_RNA) where: Base-Base interactions energy: -239.277 where: short stacking energy: -92.822 Base-Backbone interact. energy: -0.457 local terms energy: -90.335865 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 0.777778 Total energy: -319.916223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.916223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.240424 (E_RNA) where: Base-Base interactions energy: -235.182 where: short stacking energy: -95.794 Base-Backbone interact. energy: -1.631 local terms energy: -90.426597 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 7.324 (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: 9 ===================================== Write number: 362 Temperature: 0.822222 Total energy: -319.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.258411 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -92.020 Base-Backbone interact. energy: -0.982 local terms energy: -85.216603 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 0.866667 Total energy: -301.118408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.118408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.363997 (E_RNA) where: Base-Base interactions energy: -205.869 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.003 local terms energy: -100.520909 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 0.911111 Total energy: -281.571078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.571078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.190468 (E_RNA) where: Base-Base interactions energy: -205.692 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.426 local terms energy: -84.976600 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 0.955556 Total energy: -244.745488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.745488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.785081 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -79.975 Base-Backbone interact. energy: 0.326 local terms energy: -74.735334 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 3.040 (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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -280.559551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.559551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.559729 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -84.054 Base-Backbone interact. energy: 1.092 local terms energy: -87.130172 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 9.000 (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: 8 ===================================== Write number: 363 Temperature: 0.600000 Total energy: -388.252219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.252219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.301940 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.159 local terms energy: -115.358369 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -30.399 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: 363 Temperature: 0.644444 Total energy: -350.347231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.347231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434458 (E_RNA) where: Base-Base interactions energy: -256.608 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.547 local terms energy: -93.279456 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -18.082 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: 4 ===================================== Write number: 363 Temperature: 0.688889 Total energy: -348.588809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.588809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.865871 (E_RNA) where: Base-Base interactions energy: -253.660 where: short stacking energy: -88.980 Base-Backbone interact. energy: -1.730 local terms energy: -93.762724 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.277 (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: 363 Temperature: 0.733333 Total energy: -331.339211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.830416 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.634 local terms energy: -92.580394 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 0.777778 Total energy: -322.120874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.120874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542022 (E_RNA) where: Base-Base interactions energy: -231.899 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.182 local terms energy: -96.460927 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.872 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 0.822222 Total energy: -322.403889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.403889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.626526 (E_RNA) where: Base-Base interactions energy: -232.765 where: short stacking energy: -95.855 Base-Backbone interact. energy: -0.927 local terms energy: -88.934526 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -17.226 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 0.866667 Total energy: -308.362539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.362539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.848513 (E_RNA) where: Base-Base interactions energy: -215.059 where: short stacking energy: -90.898 Base-Backbone interact. energy: -0.005 local terms energy: -98.172471 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 4.486 (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: 6 ===================================== Write number: 363 Temperature: 0.911111 Total energy: -252.087911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.087911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.354944 (E_RNA) where: Base-Base interactions energy: -167.222 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.484 local terms energy: -85.649715 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 1.267 (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: 1 ===================================== Write number: 363 Temperature: 0.955556 Total energy: -279.021082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.021082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.149953 (E_RNA) where: Base-Base interactions energy: -208.045 where: short stacking energy: -78.633 Base-Backbone interact. energy: -1.075 local terms energy: -80.189301 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -294.308281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.248492 (E_RNA) where: Base-Base interactions energy: -224.282 where: short stacking energy: -83.560 Base-Backbone interact. energy: 3.116 local terms energy: -84.082540 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 10.940 (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: 8 ===================================== Write number: 364 Temperature: 0.600000 Total energy: -392.787980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.859654 (E_RNA) where: Base-Base interactions energy: -277.435 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.001 local terms energy: -115.423246 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -31.996 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: 364 Temperature: 0.644444 Total energy: -355.824104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.824104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.996741 (E_RNA) where: Base-Base interactions energy: -253.780 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.747 local terms energy: -101.469375 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -17.383 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 0.688889 Total energy: -333.424687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.424687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.276856 (E_RNA) where: Base-Base interactions energy: -245.394 where: short stacking energy: -95.243 Base-Backbone interact. energy: -1.072 local terms energy: -88.767228 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 0.733333 Total energy: -343.087663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.415565 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -95.417 Base-Backbone interact. energy: -2.074 local terms energy: -84.261812 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 0.777778 Total energy: -323.608397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.855950 (E_RNA) where: Base-Base interactions energy: -233.462 where: short stacking energy: -96.070 Base-Backbone interact. energy: -1.309 local terms energy: -89.085444 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -16.149 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 0.822222 Total energy: -320.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.562790 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.443 local terms energy: -95.416286 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 5.865 (S_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: 364 Temperature: 0.866667 Total energy: -303.974904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.974904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.190450 (E_RNA) where: Base-Base interactions energy: -202.493 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.158 local terms energy: -105.539096 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 4.216 (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: 364 Temperature: 0.911111 Total energy: -235.989321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.989321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.095159 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.359 local terms energy: -82.751548 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 5.106 (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: 5 ===================================== Write number: 364 Temperature: 0.955556 Total energy: -293.736629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.736629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.212000 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.872 local terms energy: -90.930633 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 10.475 (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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -268.352928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.352928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.606976 (E_RNA) where: Base-Base interactions energy: -197.146 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.356 local terms energy: -78.104392 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 7.254 (S_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: 365 Temperature: 0.600000 Total energy: -385.654540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.654540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.772999 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.217 local terms energy: -119.332460 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -32.334 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: 365 Temperature: 0.644444 Total energy: -355.684806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.684806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.795099 (E_RNA) where: Base-Base interactions energy: -255.585 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.450 local terms energy: -99.760250 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -18.313 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: 3 ===================================== Write number: 365 Temperature: 0.688889 Total energy: -341.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136892 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.801 local terms energy: -91.294579 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 0.733333 Total energy: -345.557909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.557909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.829649 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -91.920 Base-Backbone interact. energy: -1.181 local terms energy: -88.977190 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 0.777778 Total energy: -326.265111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.265111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.615753 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.717 local terms energy: -82.616844 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -14.639 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: 7 ===================================== Write number: 365 Temperature: 0.822222 Total energy: -309.792122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.792122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.271744 (E_RNA) where: Base-Base interactions energy: -212.073 where: short stacking energy: -92.349 Base-Backbone interact. energy: -1.130 local terms energy: -101.068806 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 4.480 (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: 10 ===================================== Write number: 365 Temperature: 0.866667 Total energy: -307.433890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748233 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.279 local terms energy: -90.352998 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -19.871 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 0.911111 Total energy: -288.444798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.444798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.208128 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.417 local terms energy: -89.702333 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -20.433 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 0.955556 Total energy: -238.559709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.232066 (E_RNA) where: Base-Base interactions energy: -167.638 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.109 local terms energy: -75.059979 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -263.593917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.593917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.822415 (E_RNA) where: Base-Base interactions energy: -193.513 where: short stacking energy: -71.112 Base-Backbone interact. energy: -1.137 local terms energy: -77.414332 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.600000 Total energy: -394.460823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.460823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.523136 (E_RNA) where: Base-Base interactions energy: -278.158 where: short stacking energy: -120.602 Base-Backbone interact. energy: -0.043 local terms energy: -116.321956 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -32.948 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: 366 Temperature: 0.644444 Total energy: -344.200956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.200956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.326074 (E_RNA) where: Base-Base interactions energy: -252.292 where: short stacking energy: -98.779 Base-Backbone interact. energy: -0.838 local terms energy: -91.196199 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -17.360 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: 4 ===================================== Write number: 366 Temperature: 0.688889 Total energy: -338.518519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.518519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.782664 (E_RNA) where: Base-Base interactions energy: -250.103 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.768 local terms energy: -89.119366 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 0.733333 Total energy: -333.019473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.746687 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.157 local terms energy: -90.577584 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 0.777778 Total energy: -309.508003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.508003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.948195 (E_RNA) where: Base-Base interactions energy: -218.265 where: short stacking energy: -93.225 Base-Backbone interact. energy: 0.385 local terms energy: -96.068050 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 4.440 (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: 9 ===================================== Write number: 366 Temperature: 0.822222 Total energy: -321.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376741 (E_RNA) where: Base-Base interactions energy: -236.491 where: short stacking energy: -94.233 Base-Backbone interact. energy: 0.921 local terms energy: -85.874512 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 0.866667 Total energy: -308.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.421793 (E_RNA) where: Base-Base interactions energy: -223.294 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.825 local terms energy: -90.302833 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 6.188 (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: 5 ===================================== Write number: 366 Temperature: 0.911111 Total energy: -287.696114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.696114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.341808 (E_RNA) where: Base-Base interactions energy: -210.302 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.911 local terms energy: -85.129366 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 8.646 (S_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: 366 Temperature: 0.955556 Total energy: -275.571331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.571331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.364315 (E_RNA) where: Base-Base interactions energy: -194.266 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.357 local terms energy: -88.740708 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 7.793 (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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -252.404152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.404152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.484176 (E_RNA) where: Base-Base interactions energy: -178.078 where: short stacking energy: -92.532 Base-Backbone interact. energy: -0.249 local terms energy: -79.867060 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.600000 Total energy: -394.005263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.005263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067576 (E_RNA) where: Base-Base interactions energy: -277.558 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.043 local terms energy: -116.466389 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -32.948 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: 4 ===================================== Write number: 367 Temperature: 0.644444 Total energy: -351.077678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.077678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.355970 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -89.211 Base-Backbone interact. energy: -0.543 local terms energy: -93.396989 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 0.688889 Total energy: -349.016577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.016577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.037363 (E_RNA) where: Base-Base interactions energy: -250.835 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.616 local terms energy: -97.586775 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -17.165 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: 3 ===================================== Write number: 367 Temperature: 0.733333 Total energy: -329.620365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.620365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.507361 (E_RNA) where: Base-Base interactions energy: -242.342 where: short stacking energy: -95.555 Base-Backbone interact. energy: 0.111 local terms energy: -88.460702 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 0.777778 Total energy: -305.675825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.675825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.471286 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -91.405 Base-Backbone interact. energy: -0.623 local terms energy: -103.252808 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 4.795 (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: 9 ===================================== Write number: 367 Temperature: 0.822222 Total energy: -331.096614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.160697 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -91.195 Base-Backbone interact. energy: -1.488 local terms energy: -92.938107 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -19.056 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: 10 ===================================== Write number: 367 Temperature: 0.866667 Total energy: -312.738774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.738774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960791 (E_RNA) where: Base-Base interactions energy: -225.377 where: short stacking energy: -88.742 Base-Backbone interact. energy: 0.816 local terms energy: -94.399512 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 6.222 (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: 1 ===================================== Write number: 367 Temperature: 0.911111 Total energy: -275.367152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.367152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367414 (E_RNA) where: Base-Base interactions energy: -201.622 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.903 local terms energy: -82.615809 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 0.955556 Total energy: -282.569322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.569322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.576060 (E_RNA) where: Base-Base interactions energy: -202.603 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.503 local terms energy: -89.470157 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 10.007 (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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -260.025872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.025872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.716715 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -86.161 Base-Backbone interact. energy: 3.977 local terms energy: -96.284139 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.600000 Total energy: -390.073275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.073275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136744 (E_RNA) where: Base-Base interactions energy: -272.294 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.000 local terms energy: -117.842634 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.130 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: 4 ===================================== Write number: 368 Temperature: 0.644444 Total energy: -353.536933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.789312 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -92.385 Base-Backbone interact. energy: -1.881 local terms energy: -90.334632 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -19.131 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: 2 ===================================== Write number: 368 Temperature: 0.688889 Total energy: -348.922750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.922750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.366642 (E_RNA) where: Base-Base interactions energy: -251.776 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.938 local terms energy: -96.652765 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -15.561 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: 3 ===================================== Write number: 368 Temperature: 0.733333 Total energy: -332.939078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.939078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.663443 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.183 local terms energy: -90.500975 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 0.777778 Total energy: -324.245453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.445579 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.541 local terms energy: -90.969714 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -15.422 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: 7 ===================================== Write number: 368 Temperature: 0.822222 Total energy: -296.636922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.705191 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.014 local terms energy: -97.284614 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 5.068 (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: 10 ===================================== Write number: 368 Temperature: 0.866667 Total energy: -308.158053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.158053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740164 (E_RNA) where: Base-Base interactions energy: -222.390 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.167 local terms energy: -94.247259 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 0.911111 Total energy: -299.514184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.514184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.747504 (E_RNA) where: Base-Base interactions energy: -211.853 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.309 local terms energy: -93.315549 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 0.955556 Total energy: -250.148623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.148623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272259 (E_RNA) where: Base-Base interactions energy: -169.089 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.246 local terms energy: -83.937366 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 3.124 (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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -284.641415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.641415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.816939 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -88.420 Base-Backbone interact. energy: 0.131 local terms energy: -89.498340 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 12.176 (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: 8 ===================================== Write number: 369 Temperature: 0.600000 Total energy: -389.870564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.876861 (E_RNA) where: Base-Base interactions energy: -276.973 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.290 local terms energy: -112.613178 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -32.480 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: 2 ===================================== Write number: 369 Temperature: 0.644444 Total energy: -354.111934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.111934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.262088 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -97.860 Base-Backbone interact. energy: -1.209 local terms energy: -99.529591 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -17.650 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: 4 ===================================== Write number: 369 Temperature: 0.688889 Total energy: -346.945856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.945856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257528 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -90.427 Base-Backbone interact. energy: -1.531 local terms energy: -92.031977 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.312 (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: 3 ===================================== Write number: 369 Temperature: 0.733333 Total energy: -329.581132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.581132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.099702 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.326 local terms energy: -86.231719 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.519 (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: 9 ===================================== Write number: 369 Temperature: 0.777778 Total energy: -318.977639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.113272 (E_RNA) where: Base-Base interactions energy: -233.088 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.782 local terms energy: -85.242816 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -14.407 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: 7 ===================================== Write number: 369 Temperature: 0.822222 Total energy: -296.733661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.733661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.136313 (E_RNA) where: Base-Base interactions energy: -201.797 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.375 local terms energy: -99.964105 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 5.403 (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: 10 ===================================== Write number: 369 Temperature: 0.866667 Total energy: -291.446186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.446186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.647802 (E_RNA) where: Base-Base interactions energy: -210.466 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.627 local terms energy: -88.411832 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 0.911111 Total energy: -288.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.155870 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.399 local terms energy: -95.543333 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 7.787 (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: 369 Temperature: 0.955556 Total energy: -248.055417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.055417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.836885 (E_RNA) where: Base-Base interactions energy: -167.298 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.122 local terms energy: -90.840289 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -271.203899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.203899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.075258 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.494 local terms energy: -80.497108 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.600000 Total energy: -388.506120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.506120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.536122 (E_RNA) where: Base-Base interactions energy: -275.630 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.000 local terms energy: -113.142486 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.644444 Total energy: -355.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.537267 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.960 local terms energy: -98.982466 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -18.589 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: 4 ===================================== Write number: 370 Temperature: 0.688889 Total energy: -351.107260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.107260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.602102 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -90.604 Base-Backbone interact. energy: -2.433 local terms energy: -96.016754 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 0.733333 Total energy: -323.315116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.315116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521595 (E_RNA) where: Base-Base interactions energy: -235.586 where: short stacking energy: -92.476 Base-Backbone interact. energy: 1.475 local terms energy: -90.625548 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 0.777778 Total energy: -323.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.902628 (E_RNA) where: Base-Base interactions energy: -234.983 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.978 local terms energy: -87.942288 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -16.690 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 0.822222 Total energy: -292.601606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862487 (E_RNA) where: Base-Base interactions energy: -201.621 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.674 local terms energy: -97.566976 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -25.667 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 0.866667 Total energy: -284.521062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.521062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.004953 (E_RNA) where: Base-Base interactions energy: -198.076 where: short stacking energy: -77.498 Base-Backbone interact. energy: -0.786 local terms energy: -92.143008 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -16.518 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: 10 ===================================== Write number: 370 Temperature: 0.911111 Total energy: -299.000177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.000177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.047079 (E_RNA) where: Base-Base interactions energy: -219.818 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.307 local terms energy: -87.630610 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 0.955556 Total energy: -274.225937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.225937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.505951 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.056 local terms energy: -89.500270 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -238.575107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.575107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.122603 (E_RNA) where: Base-Base interactions energy: -159.764 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.385 local terms energy: -88.326925 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.600000 Total energy: -385.259351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.259351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534733 (E_RNA) where: Base-Base interactions energy: -270.051 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.239 local terms energy: -115.244873 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -31.215 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: 4 ===================================== Write number: 371 Temperature: 0.644444 Total energy: -358.839258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.219408 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -92.440 Base-Backbone interact. energy: -1.681 local terms energy: -97.114993 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.522 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 0.688889 Total energy: -352.798892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.798892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027314 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -98.453 Base-Backbone interact. energy: -0.368 local terms energy: -98.407537 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -17.152 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: 3 ===================================== Write number: 371 Temperature: 0.733333 Total energy: -329.212467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113267 (E_RNA) where: Base-Base interactions energy: -238.813 where: short stacking energy: -95.449 Base-Backbone interact. energy: 0.436 local terms energy: -91.965580 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 0.777778 Total energy: -317.899996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.899996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.362533 (E_RNA) where: Base-Base interactions energy: -226.306 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.952 local terms energy: -91.104666 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -17.145 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: 7 ===================================== Write number: 371 Temperature: 0.822222 Total energy: -291.519277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337519 (E_RNA) where: Base-Base interactions energy: -204.024 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.235 local terms energy: -93.078831 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 5.818 (S_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: 371 Temperature: 0.866667 Total energy: -283.527820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.527820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.702478 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -85.283 Base-Backbone interact. energy: -0.388 local terms energy: -89.962527 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 7.175 (S_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: 371 Temperature: 0.911111 Total energy: -304.322922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.579990 (E_RNA) where: Base-Base interactions energy: -222.149 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.594 local terms energy: -88.629143 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 0.955556 Total energy: -279.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.581346 (E_RNA) where: Base-Base interactions energy: -195.240 where: short stacking energy: -89.965 Base-Backbone interact. energy: -0.024 local terms energy: -89.350981 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -244.463653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.190611 (E_RNA) where: Base-Base interactions energy: -158.295 where: short stacking energy: -74.659 Base-Backbone interact. energy: 0.388 local terms energy: -92.355030 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.600000 Total energy: -387.779137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.779137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.810117 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.001 local terms energy: -114.949183 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -33.180 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: 4 ===================================== Write number: 372 Temperature: 0.644444 Total energy: -348.427736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.427736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.861741 (E_RNA) where: Base-Base interactions energy: -258.682 where: short stacking energy: -93.133 Base-Backbone interact. energy: 0.047 local terms energy: -90.226873 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -20.100 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 0.688889 Total energy: -351.068511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.068511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.104002 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.412 local terms energy: -104.398264 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -15.872 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 0.733333 Total energy: -327.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260843 (E_RNA) where: Base-Base interactions energy: -238.949 where: short stacking energy: -95.524 Base-Backbone interact. energy: 0.382 local terms energy: -90.132855 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 0.777778 Total energy: -324.307755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.307755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510078 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -95.225 Base-Backbone interact. energy: -1.163 local terms energy: -86.433822 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -18.394 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: 372 Temperature: 0.822222 Total energy: -297.224712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.224712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.984057 (E_RNA) where: Base-Base interactions energy: -210.234 where: short stacking energy: -83.160 Base-Backbone interact. energy: -0.666 local terms energy: -91.084247 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 4.759 (S_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: 372 Temperature: 0.866667 Total energy: -297.115339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.115339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.617172 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.330 local terms energy: -79.491974 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 0.911111 Total energy: -273.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.763520 (E_RNA) where: Base-Base interactions energy: -197.260 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.356 local terms energy: -82.209505 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 0.955556 Total energy: -269.562227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.562227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.230021 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.060 local terms energy: -84.784635 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 8.668 (S_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: 372 Temperature: 1.000000 Total energy: -249.411352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.411352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.088243 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.570 local terms energy: -86.568845 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.600000 Total energy: -389.662309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.662309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.697058 (E_RNA) where: Base-Base interactions energy: -272.503 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.045 local terms energy: -117.149167 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -32.155 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: 4 ===================================== Write number: 373 Temperature: 0.644444 Total energy: -350.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.087432 (E_RNA) where: Base-Base interactions energy: -258.766 where: short stacking energy: -94.727 Base-Backbone interact. energy: -1.074 local terms energy: -91.957306 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 0.688889 Total energy: -343.485527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.485527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489913 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.156 local terms energy: -91.204768 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -16.093 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: 3 ===================================== Write number: 373 Temperature: 0.733333 Total energy: -332.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.693797 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -93.446 Base-Backbone interact. energy: -1.544 local terms energy: -95.379847 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 0.777778 Total energy: -325.324563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.324563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.705854 (E_RNA) where: Base-Base interactions energy: -239.216 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.897 local terms energy: -85.678172 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.381 (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: 7 ===================================== Write number: 373 Temperature: 0.822222 Total energy: -298.294486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.294486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.870156 (E_RNA) where: Base-Base interactions energy: -211.437 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.011 local terms energy: -92.422106 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 5.576 (S_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: 373 Temperature: 0.866667 Total energy: -300.438875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.438875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822802 (E_RNA) where: Base-Base interactions energy: -216.802 where: short stacking energy: -84.979 Base-Backbone interact. energy: -0.421 local terms energy: -90.599297 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -22.200 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 0.911111 Total energy: -286.683949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.683949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665682 (E_RNA) where: Base-Base interactions energy: -205.807 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.454 local terms energy: -88.405190 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 7.982 (S_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: 373 Temperature: 0.955556 Total energy: -272.736580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.736580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.451940 (E_RNA) where: Base-Base interactions energy: -195.695 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.428 local terms energy: -82.279229 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -244.387367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.761367 (E_RNA) where: Base-Base interactions energy: -168.614 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.491 local terms energy: -79.656623 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 4.374 (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: 8 ===================================== Write number: 374 Temperature: 0.600000 Total energy: -399.376853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.376853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.417328 (E_RNA) where: Base-Base interactions energy: -282.381 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.001 local terms energy: -117.036143 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -32.557 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: 4 ===================================== Write number: 374 Temperature: 0.644444 Total energy: -355.830188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.830188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.143628 (E_RNA) where: Base-Base interactions energy: -265.602 where: short stacking energy: -96.340 Base-Backbone interact. energy: -1.704 local terms energy: -89.377001 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 0.688889 Total energy: -349.938914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.953495 (E_RNA) where: Base-Base interactions energy: -254.932 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.762 local terms energy: -94.259879 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -15.457 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: 374 Temperature: 0.733333 Total energy: -323.170711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.170711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.797615 (E_RNA) where: Base-Base interactions energy: -242.268 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.733 local terms energy: -83.617132 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 0.777778 Total energy: -318.748205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.953257 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.624 local terms energy: -81.550894 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -14.682 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: 374 Temperature: 0.822222 Total energy: -301.355662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.355662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.785234 (E_RNA) where: Base-Base interactions energy: -206.916 where: short stacking energy: -86.969 Base-Backbone interact. energy: 0.422 local terms energy: -101.291745 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 6.430 (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: 10 ===================================== Write number: 374 Temperature: 0.866667 Total energy: -302.121054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.121054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.352781 (E_RNA) where: Base-Base interactions energy: -219.010 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.559 local terms energy: -90.783198 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 8.232 (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: 374 Temperature: 0.911111 Total energy: -282.806657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.806657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.582611 (E_RNA) where: Base-Base interactions energy: -194.847 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.153 local terms energy: -96.582664 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 8.776 (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: 1 ===================================== Write number: 374 Temperature: 0.955556 Total energy: -264.241677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.241677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.087547 (E_RNA) where: Base-Base interactions energy: -189.134 where: short stacking energy: -75.507 Base-Backbone interact. energy: -0.576 local terms energy: -80.376962 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 5.846 (S_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: 374 Temperature: 1.000000 Total energy: -256.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.969103 (E_RNA) where: Base-Base interactions energy: -174.843 where: short stacking energy: -77.573 Base-Backbone interact. energy: 1.168 local terms energy: -85.293946 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 2.881 (S_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: 375 Temperature: 0.600000 Total energy: -386.109663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.109663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205662 (E_RNA) where: Base-Base interactions energy: -272.801 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.280 local terms energy: -113.124182 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.387 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: 2 ===================================== Write number: 375 Temperature: 0.644444 Total energy: -355.311146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.311146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323613 (E_RNA) where: Base-Base interactions energy: -256.265 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.402 local terms energy: -98.656532 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -14.983 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: 4 ===================================== Write number: 375 Temperature: 0.688889 Total energy: -349.936211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.138182 (E_RNA) where: Base-Base interactions energy: -259.505 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.915 local terms energy: -89.718667 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -18.070 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: 9 ===================================== Write number: 375 Temperature: 0.733333 Total energy: -318.445232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.445232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.555473 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.574 local terms energy: -88.768821 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -16.030 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: 375 Temperature: 0.777778 Total energy: -324.537318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.537318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.527231 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.463 local terms energy: -90.058751 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 0.822222 Total energy: -311.545226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.545226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.179462 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -90.222 Base-Backbone interact. energy: -0.403 local terms energy: -98.685775 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 0.866667 Total energy: -299.229614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.229614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.106014 (E_RNA) where: Base-Base interactions energy: -207.679 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.019 local terms energy: -97.407472 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -24.654 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 0.911111 Total energy: -285.957249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.957249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.628414 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.727 local terms energy: -92.672631 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -21.060 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 0.955556 Total energy: -273.453127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.453127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.299174 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -72.988 Base-Backbone interact. energy: -1.092 local terms energy: -90.429445 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -256.090355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.090355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.162547 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.323 local terms energy: -89.842303 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 4.072 (S_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: 376 Temperature: 0.600000 Total energy: -387.160095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.160095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183444 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.198 local terms energy: -112.043175 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -32.191 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: 2 ===================================== Write number: 376 Temperature: 0.644444 Total energy: -351.200145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.200145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.271120 (E_RNA) where: Base-Base interactions energy: -253.636 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.585 local terms energy: -97.049958 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -15.776 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: 376 Temperature: 0.688889 Total energy: -321.246756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402748 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -86.321 Base-Backbone interact. energy: -0.519 local terms energy: -87.928202 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 0.733333 Total energy: -349.880091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.880091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.145422 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -94.596 Base-Backbone interact. energy: -1.777 local terms energy: -90.255231 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 0.777778 Total energy: -319.765479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.911456 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -87.222 Base-Backbone interact. energy: 0.250 local terms energy: -91.126631 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 0.822222 Total energy: -308.499194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.499194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.231055 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.480 local terms energy: -94.360646 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 7.732 (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: 5 ===================================== Write number: 376 Temperature: 0.866667 Total energy: -291.886760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.886760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.498460 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.195 local terms energy: -96.549400 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 9.612 (S_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: 376 Temperature: 0.911111 Total energy: -285.076882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.076882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.140046 (E_RNA) where: Base-Base interactions energy: -198.387 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.680 local terms energy: -90.073437 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -25.021 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 0.955556 Total energy: -249.419395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.419395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.751265 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.463 local terms energy: -89.567650 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 5.332 (S_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: 376 Temperature: 1.000000 Total energy: -285.484437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.484437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.325914 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -80.100 Base-Backbone interact. energy: 0.378 local terms energy: -94.853693 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 4.841 (S_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: 377 Temperature: 0.600000 Total energy: -392.830440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.830440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.876731 (E_RNA) where: Base-Base interactions energy: -275.218 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.001 local terms energy: -117.657621 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -32.381 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: 377 Temperature: 0.644444 Total energy: -351.967358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.967358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.030154 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.462 local terms energy: -96.287758 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -15.384 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: 9 ===================================== Write number: 377 Temperature: 0.688889 Total energy: -326.451958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.451958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487494 (E_RNA) where: Base-Base interactions energy: -234.273 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.400 local terms energy: -91.983333 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 0.733333 Total energy: -324.152084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.152084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.622232 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.666 local terms energy: -88.953317 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 0.777778 Total energy: -333.451831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.451831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.783387 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -87.747 Base-Backbone interact. energy: -1.850 local terms energy: -84.661077 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.332 (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: 377 Temperature: 0.822222 Total energy: -305.614458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.614458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924298 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -91.655 Base-Backbone interact. energy: 1.214 local terms energy: -96.327640 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 0.866667 Total energy: -281.860924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.860924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626347 (E_RNA) where: Base-Base interactions energy: -195.831 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.815 local terms energy: -90.981151 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 5.765 (S_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: 377 Temperature: 0.911111 Total energy: -292.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.800919 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.560 local terms energy: -97.254590 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 4.983 (S_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: 377 Temperature: 0.955556 Total energy: -267.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.281979 (E_RNA) where: Base-Base interactions energy: -177.063 where: short stacking energy: -85.237 Base-Backbone interact. energy: -2.060 local terms energy: -93.159566 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 4.729 (S_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: 377 Temperature: 1.000000 Total energy: -271.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.243631 (E_RNA) where: Base-Base interactions energy: -194.369 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.061 local terms energy: -80.813544 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 3.646 (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: 8 ===================================== Write number: 378 Temperature: 0.600000 Total energy: -390.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424597 (E_RNA) where: Base-Base interactions energy: -276.667 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.240 local terms energy: -113.518317 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -32.925 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: 378 Temperature: 0.644444 Total energy: -353.817320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896530 (E_RNA) where: Base-Base interactions energy: -260.916 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.479 local terms energy: -92.501893 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -15.884 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: 3 ===================================== Write number: 378 Temperature: 0.688889 Total energy: -324.059613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.059613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.454191 (E_RNA) where: Base-Base interactions energy: -239.995 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.045 local terms energy: -87.327546 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 0.733333 Total energy: -318.499926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.499926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.553618 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.520 local terms energy: -90.358057 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 0.777778 Total energy: -333.759991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.759991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.012373 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.542 local terms energy: -86.906100 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.252 (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: 378 Temperature: 0.822222 Total energy: -303.192017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.456650 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.570 local terms energy: -89.395944 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 0.866667 Total energy: -300.552198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.552198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.215578 (E_RNA) where: Base-Base interactions energy: -213.000 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.348 local terms energy: -92.867701 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 5.663 (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: 5 ===================================== Write number: 378 Temperature: 0.911111 Total energy: -270.876277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.876277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944588 (E_RNA) where: Base-Base interactions energy: -181.890 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.163 local terms energy: -95.892215 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 7.068 (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: 1 ===================================== Write number: 378 Temperature: 0.955556 Total energy: -275.193940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.193940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.214129 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.115 local terms energy: -85.452838 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 5.020 (S_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: 378 Temperature: 1.000000 Total energy: -243.696611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.850284 (E_RNA) where: Base-Base interactions energy: -172.932 where: short stacking energy: -82.124 Base-Backbone interact. energy: 1.518 local terms energy: -79.451365 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.600000 Total energy: -390.253307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.253307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.420274 (E_RNA) where: Base-Base interactions energy: -273.608 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.082 local terms energy: -116.730849 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -31.929 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: 379 Temperature: 0.644444 Total energy: -348.563724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639384 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.488 local terms energy: -98.629078 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -18.457 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: 379 Temperature: 0.688889 Total energy: -323.886783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.886783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.100310 (E_RNA) where: Base-Base interactions energy: -237.918 where: short stacking energy: -92.851 Base-Backbone interact. energy: 0.521 local terms energy: -89.588335 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 0.733333 Total energy: -341.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838964 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -89.346 Base-Backbone interact. energy: -1.187 local terms energy: -86.744268 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 0.777778 Total energy: -319.320478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.320478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367041 (E_RNA) where: Base-Base interactions energy: -232.742 where: short stacking energy: -88.462 Base-Backbone interact. energy: -1.076 local terms energy: -85.549263 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -14.762 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: 379 Temperature: 0.822222 Total energy: -309.079049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.079049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.287998 (E_RNA) where: Base-Base interactions energy: -217.663 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.373 local terms energy: -96.251581 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 5.209 (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: 10 ===================================== Write number: 379 Temperature: 0.866667 Total energy: -308.732464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.732464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.911908 (E_RNA) where: Base-Base interactions energy: -219.535 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.032 local terms energy: -97.408488 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 0.911111 Total energy: -266.643317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.643317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.489418 (E_RNA) where: Base-Base interactions energy: -195.033 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.320 local terms energy: -78.136489 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 6.846 (S_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: 0.955556 Total energy: -279.337721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.337721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.589758 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.778 local terms energy: -93.414067 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 5.252 (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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -246.924855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.924855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.818300 (E_RNA) where: Base-Base interactions energy: -171.169 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.435 local terms energy: -81.569184 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.600000 Total energy: -357.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.319358 (E_RNA) where: Base-Base interactions energy: -257.010 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.892 local terms energy: -99.417878 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -17.586 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: 8 ===================================== Write number: 380 Temperature: 0.644444 Total energy: -386.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.683450 (E_RNA) where: Base-Base interactions energy: -270.114 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.041 local terms energy: -116.528533 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.114 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: 4 ===================================== Write number: 380 Temperature: 0.688889 Total energy: -339.648377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.648377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.809892 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -86.317 Base-Backbone interact. energy: -1.584 local terms energy: -90.271246 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -17.061 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: 3 ===================================== Write number: 380 Temperature: 0.733333 Total energy: -325.881475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.881475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.973225 (E_RNA) where: Base-Base interactions energy: -241.659 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.564 local terms energy: -85.686423 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 0.777778 Total energy: -321.469147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.469147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.244042 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.314 local terms energy: -102.707501 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -22.999 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 0.822222 Total energy: -315.645990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.645990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959865 (E_RNA) where: Base-Base interactions energy: -228.383 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.783 local terms energy: -86.794159 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -15.588 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: 10 ===================================== Write number: 380 Temperature: 0.866667 Total energy: -316.887394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.887394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.282508 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.173 local terms energy: -100.306626 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 7.395 (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: 1 ===================================== Write number: 380 Temperature: 0.911111 Total energy: -262.485240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.485240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.666315 (E_RNA) where: Base-Base interactions energy: -184.207 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.534 local terms energy: -86.925432 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -13.114 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: 6 ===================================== Write number: 380 Temperature: 0.955556 Total energy: -253.890729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.890729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.765183 (E_RNA) where: Base-Base interactions energy: -174.799 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.381 local terms energy: -83.585327 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 4.874 (S_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: 380 Temperature: 1.000000 Total energy: -275.214985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.214985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.261754 (E_RNA) where: Base-Base interactions energy: -192.019 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.497 local terms energy: -89.746265 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 7.047 (S_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: 0.600000 Total energy: -357.064052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.064052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.295569 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.436 local terms energy: -95.719490 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -17.580 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.644444 Total energy: -386.694986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.694986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.771596 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.000 local terms energy: -115.859376 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -31.923 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: 4 ===================================== Write number: 381 Temperature: 0.688889 Total energy: -339.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.091105 (E_RNA) where: Base-Base interactions energy: -247.439 where: short stacking energy: -84.782 Base-Backbone interact. energy: -1.128 local terms energy: -92.281543 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.333 (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: 7 ===================================== Write number: 381 Temperature: 0.733333 Total energy: -329.974672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.974672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.095251 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -88.731 Base-Backbone interact. energy: -1.080 local terms energy: -106.264011 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 5.121 (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: 381 Temperature: 0.777778 Total energy: -324.321267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.321267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.670969 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.372 local terms energy: -88.125559 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 0.822222 Total energy: -318.433307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.433307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.995288 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.810 local terms energy: -93.583904 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 6.562 (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: 9 ===================================== Write number: 381 Temperature: 0.866667 Total energy: -312.578335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.578335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858970 (E_RNA) where: Base-Base interactions energy: -230.098 where: short stacking energy: -92.406 Base-Backbone interact. energy: 2.126 local terms energy: -85.406004 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 0.911111 Total energy: -256.199315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.199315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.628855 (E_RNA) where: Base-Base interactions energy: -180.234 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.303 local terms energy: -81.098008 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 0.955556 Total energy: -262.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812331 (E_RNA) where: Base-Base interactions energy: -180.820 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.720 local terms energy: -90.272269 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 9.552 (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: 381 Temperature: 1.000000 Total energy: -269.989373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.180301 (E_RNA) where: Base-Base interactions energy: -188.637 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.890 local terms energy: -87.121907 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.600000 Total energy: -390.081927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.081927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.088832 (E_RNA) where: Base-Base interactions energy: -274.135 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.000 local terms energy: -115.953769 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -32.726 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: 2 ===================================== Write number: 382 Temperature: 0.644444 Total energy: -352.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526801 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.439 local terms energy: -97.132282 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -15.961 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 0.688889 Total energy: -342.686079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.686079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757014 (E_RNA) where: Base-Base interactions energy: -248.220 where: short stacking energy: -88.283 Base-Backbone interact. energy: -1.503 local terms energy: -93.439537 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 0.733333 Total energy: -321.004589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.004589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.650934 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -88.958 Base-Backbone interact. energy: -0.758 local terms energy: -104.687938 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 5.646 (S_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: 0.777778 Total energy: -316.591763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.591763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196933 (E_RNA) where: Base-Base interactions energy: -231.961 where: short stacking energy: -97.638 Base-Backbone interact. energy: -0.477 local terms energy: -91.775248 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 0.822222 Total energy: -312.566308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.566308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.421372 (E_RNA) where: Base-Base interactions energy: -237.421 where: short stacking energy: -89.830 Base-Backbone interact. energy: 0.758 local terms energy: -80.133896 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 0.866667 Total energy: -315.916156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.916156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.957284 (E_RNA) where: Base-Base interactions energy: -230.745 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.579 local terms energy: -84.633628 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -15.866 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: 6 ===================================== Write number: 382 Temperature: 0.911111 Total energy: -245.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.673030 (E_RNA) where: Base-Base interactions energy: -172.672 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.408 local terms energy: -78.593530 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 6.472 (S_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: 0.955556 Total energy: -275.533113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.533113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.185116 (E_RNA) where: Base-Base interactions energy: -187.111 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.016 local terms energy: -98.057980 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 9.652 (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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -253.411311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.411311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.754090 (E_RNA) where: Base-Base interactions energy: -177.994 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.660 local terms energy: -83.100183 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 8.343 (S_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: 383 Temperature: 0.600000 Total energy: -391.906133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.906133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.919204 (E_RNA) where: Base-Base interactions energy: -278.103 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.002 local terms energy: -113.814548 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -32.805 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: 4 ===================================== Write number: 383 Temperature: 0.644444 Total energy: -346.397636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.468571 (E_RNA) where: Base-Base interactions energy: -251.895 where: short stacking energy: -90.850 Base-Backbone interact. energy: -1.332 local terms energy: -93.646250 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 0.688889 Total energy: -352.001272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.001272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.091889 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.285 local terms energy: -97.303439 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -17.748 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: 383 Temperature: 0.733333 Total energy: -323.333391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.333391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.920204 (E_RNA) where: Base-Base interactions energy: -227.410 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.233 local terms energy: -103.276708 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 7.587 (S_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: 383 Temperature: 0.777778 Total energy: -316.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.417285 (E_RNA) where: Base-Base interactions energy: -227.298 where: short stacking energy: -82.322 Base-Backbone interact. energy: -1.215 local terms energy: -93.904724 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 5.768 (S_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: 383 Temperature: 0.822222 Total energy: -323.669589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.669589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.738273 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.720 local terms energy: -92.901926 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -17.921 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: 3 ===================================== Write number: 383 Temperature: 0.866667 Total energy: -307.593868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.593868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.010826 (E_RNA) where: Base-Base interactions energy: -236.191 where: short stacking energy: -89.372 Base-Backbone interact. energy: 1.794 local terms energy: -79.668121 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 0.911111 Total energy: -277.024111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.024111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.534107 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.134 local terms energy: -100.757007 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 8.510 (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: 6 ===================================== Write number: 383 Temperature: 0.955556 Total energy: -248.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.434480 (E_RNA) where: Base-Base interactions energy: -170.800 where: short stacking energy: -73.644 Base-Backbone interact. energy: -1.832 local terms energy: -83.711121 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -253.178198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.178198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.747146 (E_RNA) where: Base-Base interactions energy: -177.795 where: short stacking energy: -71.444 Base-Backbone interact. energy: -0.686 local terms energy: -81.265455 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -10.885 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: 8 ===================================== Write number: 384 Temperature: 0.600000 Total energy: -390.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.918337 (E_RNA) where: Base-Base interactions energy: -275.529 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.041 local terms energy: -115.347779 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.922 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: 4 ===================================== Write number: 384 Temperature: 0.644444 Total energy: -353.033974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.033974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.242814 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -96.692 Base-Backbone interact. energy: -2.148 local terms energy: -89.133154 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 0.688889 Total energy: -346.301380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.301380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.394057 (E_RNA) where: Base-Base interactions energy: -251.191 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.389 local terms energy: -94.813547 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -15.658 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: 10 ===================================== Write number: 384 Temperature: 0.733333 Total energy: -326.283420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.283420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.653081 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.669 local terms energy: -103.005183 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 0.777778 Total energy: -328.413459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.413459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.784151 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -98.959 Base-Backbone interact. energy: -1.022 local terms energy: -87.976323 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 0.822222 Total energy: -325.369987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.369987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.982630 (E_RNA) where: Base-Base interactions energy: -226.378 where: short stacking energy: -88.736 Base-Backbone interact. energy: -1.302 local terms energy: -103.302049 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 5.613 (S_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: 384 Temperature: 0.866667 Total energy: -307.029488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.285032 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.089 local terms energy: -82.074631 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 0.911111 Total energy: -273.415849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.415849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.443771 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.486 local terms energy: -92.098886 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 0.955556 Total energy: -254.031675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.031675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.644860 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.274 local terms energy: -71.031125 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 7.613 (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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -255.865088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.865088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803162 (E_RNA) where: Base-Base interactions energy: -180.318 where: short stacking energy: -84.129 Base-Backbone interact. energy: 0.311 local terms energy: -83.878749 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.600000 Total energy: -392.931621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.931621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.931621 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.000 local terms energy: -119.592825 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -32.731 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: 4 ===================================== Write number: 385 Temperature: 0.644444 Total energy: -347.397000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.397000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.603291 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -90.842 Base-Backbone interact. energy: -1.879 local terms energy: -88.103823 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 0.688889 Total energy: -341.025238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.308170 (E_RNA) where: Base-Base interactions energy: -250.745 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.303 local terms energy: -90.260524 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -13.195 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: 9 ===================================== Write number: 385 Temperature: 0.733333 Total energy: -335.874193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.874193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.882330 (E_RNA) where: Base-Base interactions energy: -247.153 where: short stacking energy: -99.259 Base-Backbone interact. energy: -0.381 local terms energy: -88.347945 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -16.927 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: 10 ===================================== Write number: 385 Temperature: 0.777778 Total energy: -321.604364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.604364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813737 (E_RNA) where: Base-Base interactions energy: -229.482 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.295 local terms energy: -99.036805 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 7.209 (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: 3 ===================================== Write number: 385 Temperature: 0.822222 Total energy: -315.525203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.525203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.074214 (E_RNA) where: Base-Base interactions energy: -235.079 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.783 local terms energy: -84.049182 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 0.866667 Total energy: -308.041363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.041363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514814 (E_RNA) where: Base-Base interactions energy: -222.843 where: short stacking energy: -92.452 Base-Backbone interact. energy: 0.202 local terms energy: -90.873687 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 5.473 (S_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: 385 Temperature: 0.911111 Total energy: -282.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.219146 (E_RNA) where: Base-Base interactions energy: -195.728 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.217 local terms energy: -95.437031 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 0.955556 Total energy: -262.202050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.202050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.880547 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -69.105 Base-Backbone interact. energy: -1.313 local terms energy: -82.507343 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 5.678 (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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -242.126555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.126555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.718974 (E_RNA) where: Base-Base interactions energy: -171.844 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.774 local terms energy: -76.100975 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 6.592 (S_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: 386 Temperature: 0.600000 Total energy: -393.143001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.143001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163638 (E_RNA) where: Base-Base interactions energy: -278.351 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.041 local terms energy: -114.771635 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -31.587 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: 4 ===================================== Write number: 386 Temperature: 0.644444 Total energy: -348.323969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.323969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.503513 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -93.562 Base-Backbone interact. energy: -1.529 local terms energy: -93.667278 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 0.688889 Total energy: -349.549548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.643299 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.024 local terms energy: -94.638480 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -16.092 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: 386 Temperature: 0.733333 Total energy: -321.079717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.175578 (E_RNA) where: Base-Base interactions energy: -231.930 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.387 local terms energy: -88.858653 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -15.259 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: 386 Temperature: 0.777778 Total energy: -324.823516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.823516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.952121 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.549 local terms energy: -93.041902 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 0.822222 Total energy: -316.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.240423 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.419 local terms energy: -100.618681 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 0.866667 Total energy: -299.573459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.573459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.066558 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.379 local terms energy: -89.844338 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -21.196 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 0.911111 Total energy: -277.188352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.188352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.772704 (E_RNA) where: Base-Base interactions energy: -194.369 where: short stacking energy: -81.433 Base-Backbone interact. energy: 1.399 local terms energy: -90.832135 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 0.955556 Total energy: -266.793778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.793778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.705839 (E_RNA) where: Base-Base interactions energy: -188.321 where: short stacking energy: -70.149 Base-Backbone interact. energy: -0.180 local terms energy: -84.706569 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -252.861185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.861185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.182677 (E_RNA) where: Base-Base interactions energy: -182.022 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.264 local terms energy: -76.896299 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -16.142 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.600000 Total energy: -392.219497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.497449 (E_RNA) where: Base-Base interactions energy: -277.769 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.001 local terms energy: -114.728139 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -32.012 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.644444 Total energy: -347.413223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.662731 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -89.219 Base-Backbone interact. energy: -1.431 local terms energy: -90.758863 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 0.688889 Total energy: -336.096520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.096520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.452353 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.494 local terms energy: -89.397585 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -15.198 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 0.733333 Total energy: -327.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.810739 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.373 local terms energy: -91.171829 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -17.891 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: 3 ===================================== Write number: 387 Temperature: 0.777778 Total energy: -317.215186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.215186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194370 (E_RNA) where: Base-Base interactions energy: -238.555 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.958 local terms energy: -83.383548 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 0.822222 Total energy: -311.684374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.684374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.082557 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -88.207 Base-Backbone interact. energy: 0.306 local terms energy: -93.697864 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 6.398 (S_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: 387 Temperature: 0.866667 Total energy: -309.972545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.799180 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.170 local terms energy: -95.936917 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 7.827 (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: 1 ===================================== Write number: 387 Temperature: 0.911111 Total energy: -279.832982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.832982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.946902 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.667 local terms energy: -87.265304 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 6.114 (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: 5 ===================================== Write number: 387 Temperature: 0.955556 Total energy: -280.162363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.162363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.079783 (E_RNA) where: Base-Base interactions energy: -198.395 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.046 local terms energy: -90.638786 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -23.077 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -269.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293838 (E_RNA) where: Base-Base interactions energy: -198.957 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.500 local terms energy: -76.836980 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 7.016 (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: 8 ===================================== Write number: 388 Temperature: 0.600000 Total energy: -389.064925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512444 (E_RNA) where: Base-Base interactions energy: -271.601 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.001 local terms energy: -117.910169 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -30.376 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.644444 Total energy: -347.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.837086 (E_RNA) where: Base-Base interactions energy: -263.399 where: short stacking energy: -92.858 Base-Backbone interact. energy: -2.270 local terms energy: -84.875816 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 0.688889 Total energy: -329.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.646567 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.223 local terms energy: -87.109832 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -14.581 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 0.733333 Total energy: -335.468451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.468451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476119 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.367 local terms energy: -85.237466 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 0.777778 Total energy: -324.487026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.487026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.164280 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -93.041 Base-Backbone interact. energy: -0.765 local terms energy: -87.592588 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 0.822222 Total energy: -309.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.079192 (E_RNA) where: Base-Base interactions energy: -225.836 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.290 local terms energy: -88.952593 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -18.628 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 0.866667 Total energy: -319.945817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.945817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.311317 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.126 local terms energy: -95.537458 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 7.366 (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: 388 Temperature: 0.911111 Total energy: -279.542624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.542624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.057461 (E_RNA) where: Base-Base interactions energy: -200.450 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.647 local terms energy: -86.961045 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 8.515 (S_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: 0.955556 Total energy: -279.656667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.656667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351780 (E_RNA) where: Base-Base interactions energy: -190.755 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.185 local terms energy: -95.411929 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 6.695 (S_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: 388 Temperature: 1.000000 Total energy: -272.106379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.321051 (E_RNA) where: Base-Base interactions energy: -203.632 where: short stacking energy: -92.774 Base-Backbone interact. energy: 0.041 local terms energy: -74.730022 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 6.215 (S_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: 389 Temperature: 0.600000 Total energy: -387.498859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.498859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.173676 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.207 local terms energy: -116.136706 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -30.897 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.644444 Total energy: -347.302147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.302147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433106 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -91.257 Base-Backbone interact. energy: -1.707 local terms energy: -87.302977 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 0.688889 Total energy: -328.568765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.568765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.699593 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.298 local terms energy: -92.197272 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -17.221 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: 2 ===================================== Write number: 389 Temperature: 0.733333 Total energy: -340.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.318373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.412685 (E_RNA) where: Base-Base interactions energy: -246.999 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.405 local terms energy: -93.584975 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 0.777778 Total energy: -329.087774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.087774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.815498 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.603 local terms energy: -97.077903 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 0.822222 Total energy: -316.744503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.744503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.337798 (E_RNA) where: Base-Base interactions energy: -229.556 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.638 local terms energy: -94.502822 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 0.866667 Total energy: -311.005925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.005925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.284006 (E_RNA) where: Base-Base interactions energy: -215.569 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.532 local terms energy: -102.182381 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 7.278 (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: 389 Temperature: 0.911111 Total energy: -272.176464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.176464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.561256 (E_RNA) where: Base-Base interactions energy: -192.378 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.031 local terms energy: -88.151885 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 8.385 (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: 1 ===================================== Write number: 389 Temperature: 0.955556 Total energy: -285.330038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.330038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.146783 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.387 local terms energy: -96.904291 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -19.897 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -265.179428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.179428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.127887 (E_RNA) where: Base-Base interactions energy: -190.509 where: short stacking energy: -87.868 Base-Backbone interact. energy: -1.069 local terms energy: -79.550080 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -18.263 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.600000 Total energy: -384.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.667215 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.001 local terms energy: -116.772355 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -31.865 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: 4 ===================================== Write number: 390 Temperature: 0.644444 Total energy: -347.467297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.467297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.829704 (E_RNA) where: Base-Base interactions energy: -257.512 where: short stacking energy: -94.356 Base-Backbone interact. energy: -2.323 local terms energy: -89.838579 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 0.688889 Total energy: -339.539206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.539206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.552478 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.376 local terms energy: -91.597111 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 0.733333 Total energy: -328.374488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.374488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.469702 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.578 local terms energy: -89.609696 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -13.654 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: 10 ===================================== Write number: 390 Temperature: 0.777778 Total energy: -316.766578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.777691 (E_RNA) where: Base-Base interactions energy: -230.505 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.203 local terms energy: -95.273589 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 0.822222 Total energy: -315.275059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.275059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.453627 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -85.813 Base-Backbone interact. energy: -1.082 local terms energy: -88.171688 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 0.866667 Total energy: -310.590399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.590399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191875 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.291 local terms energy: -96.250943 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 6.601 (S_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: 0.911111 Total energy: -284.776773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.776773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.656125 (E_RNA) where: Base-Base interactions energy: -201.082 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.178 local terms energy: -90.942834 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 0.955556 Total energy: -277.562601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.562601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.827194 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.413 local terms energy: -87.454578 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 5.265 (S_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: 390 Temperature: 1.000000 Total energy: -278.522677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.522677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.191216 (E_RNA) where: Base-Base interactions energy: -203.987 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.308 local terms energy: -83.896297 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 9.669 (S_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: 391 Temperature: 0.600000 Total energy: -387.832050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.832050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.851625 (E_RNA) where: Base-Base interactions energy: -272.759 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.001 local terms energy: -115.092095 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -31.549 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: 391 Temperature: 0.644444 Total energy: -350.317297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.317297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.354411 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.835 local terms energy: -96.258856 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 0.688889 Total energy: -349.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.264760 (E_RNA) where: Base-Base interactions energy: -259.309 where: short stacking energy: -91.714 Base-Backbone interact. energy: -2.536 local terms energy: -88.802148 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 0.733333 Total energy: -335.915972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.915972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.904134 (E_RNA) where: Base-Base interactions energy: -243.321 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.457 local terms energy: -100.675084 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 0.777778 Total energy: -315.850433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.850433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.924514 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.724 local terms energy: -82.552086 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -16.424 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: 3 ===================================== Write number: 391 Temperature: 0.822222 Total energy: -319.773264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.773264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027577 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -91.148 Base-Backbone interact. energy: -1.203 local terms energy: -93.825873 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 0.866667 Total energy: -297.863102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584726 (E_RNA) where: Base-Base interactions energy: -217.920 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.963 local terms energy: -85.701511 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 6.722 (S_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: 391 Temperature: 0.911111 Total energy: -279.930251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.930251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.680572 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.318 local terms energy: -87.177596 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 0.955556 Total energy: -276.827377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.827377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.189560 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -83.306 Base-Backbone interact. energy: -0.319 local terms energy: -95.599351 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -280.596605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.596605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.396050 (E_RNA) where: Base-Base interactions energy: -197.313 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.848 local terms energy: -86.234786 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 3.799 (S_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: 392 Temperature: 0.600000 Total energy: -390.479427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.479427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502030 (E_RNA) where: Base-Base interactions energy: -274.943 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.001 local terms energy: -115.558235 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -31.919 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: 2 ===================================== Write number: 392 Temperature: 0.644444 Total energy: -348.743955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.743955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.855326 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -97.923 Base-Backbone interact. energy: -0.154 local terms energy: -93.145068 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.111 (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: 4 ===================================== Write number: 392 Temperature: 0.688889 Total energy: -347.874471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.874471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.030423 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -98.516 Base-Backbone interact. energy: -1.170 local terms energy: -88.146947 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 0.733333 Total energy: -327.762220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.762220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.194278 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.165 local terms energy: -96.694125 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 0.777778 Total energy: -312.922534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.922534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.464769 (E_RNA) where: Base-Base interactions energy: -231.188 where: short stacking energy: -88.233 Base-Backbone interact. energy: -0.871 local terms energy: -81.405976 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -12.799 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 0.822222 Total energy: -304.548745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.508949 (E_RNA) where: Base-Base interactions energy: -225.692 where: short stacking energy: -77.233 Base-Backbone interact. energy: 0.873 local terms energy: -84.306616 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 0.866667 Total energy: -287.209354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.871583 (E_RNA) where: Base-Base interactions energy: -195.609 where: short stacking energy: -73.324 Base-Backbone interact. energy: -1.040 local terms energy: -97.222184 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -16.966 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 0.911111 Total energy: -262.470469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.773352 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.155 local terms energy: -75.138633 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -15.335 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 0.955556 Total energy: -283.563363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.563363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.934898 (E_RNA) where: Base-Base interactions energy: -201.750 where: short stacking energy: -69.209 Base-Backbone interact. energy: -1.545 local terms energy: -83.639471 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 3.372 (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: 392 Temperature: 1.000000 Total energy: -263.062489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.062489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.523265 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.176 local terms energy: -92.691129 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.600000 Total energy: -389.654559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703626 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.004 local terms energy: -113.755137 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -32.110 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: 4 ===================================== Write number: 393 Temperature: 0.644444 Total energy: -352.248627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.248627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.356833 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -93.193 Base-Backbone interact. energy: -1.456 local terms energy: -95.763615 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 0.688889 Total energy: -347.388545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.388545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.680583 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.288 local terms energy: -90.354995 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 0.733333 Total energy: -323.912973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.912973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.994176 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.946 local terms energy: -83.393260 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -15.422 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: 5, replica: 10 ===================================== Write number: 393 Temperature: 0.777778 Total energy: -335.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.121203 (E_RNA) where: Base-Base interactions energy: -239.736 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.144 local terms energy: -102.486002 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 0.822222 Total energy: -315.287013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.287013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.200096 (E_RNA) where: Base-Base interactions energy: -236.650 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.539 local terms energy: -81.519758 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 0.866667 Total energy: -290.198097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.674645 (E_RNA) where: Base-Base interactions energy: -203.630 where: short stacking energy: -75.271 Base-Backbone interact. energy: -0.195 local terms energy: -92.849291 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 6.477 (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: 1 ===================================== Write number: 393 Temperature: 0.911111 Total energy: -287.234326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.234326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.437699 (E_RNA) where: Base-Base interactions energy: -205.989 where: short stacking energy: -74.477 Base-Backbone interact. energy: 0.509 local terms energy: -84.957879 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 3.203 (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: 393 Temperature: 0.955556 Total energy: -281.740048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.740048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.980321 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.166 local terms energy: -86.112811 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -17.108 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -258.569449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.569449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.536874 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.568 local terms energy: -77.311450 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.600000 Total energy: -387.928855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976430 (E_RNA) where: Base-Base interactions energy: -272.340 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.000 local terms energy: -115.636274 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -30.966 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: 4 ===================================== Write number: 394 Temperature: 0.644444 Total energy: -352.211615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.211615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.522340 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -91.660 Base-Backbone interact. energy: -1.720 local terms energy: -92.488473 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.311 (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: 394 Temperature: 0.688889 Total energy: -346.864325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.864325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.034062 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.362 local terms energy: -97.898432 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 0.733333 Total energy: -326.115736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.115736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.158769 (E_RNA) where: Base-Base interactions energy: -232.251 where: short stacking energy: -87.164 Base-Backbone interact. energy: 0.448 local terms energy: -94.543662 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 0.777778 Total energy: -333.093575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774888 (E_RNA) where: Base-Base interactions energy: -244.995 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.155 local terms energy: -95.624933 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 7.681 (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: 3 ===================================== Write number: 394 Temperature: 0.822222 Total energy: -319.506709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.506709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.331569 (E_RNA) where: Base-Base interactions energy: -238.251 where: short stacking energy: -89.773 Base-Backbone interact. energy: 0.213 local terms energy: -84.255543 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 0.866667 Total energy: -290.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763697 (E_RNA) where: Base-Base interactions energy: -205.448 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.417 local terms energy: -87.899154 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 2.866 (S_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: 394 Temperature: 0.911111 Total energy: -300.109491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.109491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.640021 (E_RNA) where: Base-Base interactions energy: -217.808 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.233 local terms energy: -88.598921 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -17.889 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 0.955556 Total energy: -271.236268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.236268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.473550 (E_RNA) where: Base-Base interactions energy: -202.722 where: short stacking energy: -80.987 Base-Backbone interact. energy: -0.169 local terms energy: -78.582253 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 10.237 (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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -268.301682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.301682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.840438 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.474 local terms energy: -92.554334 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 6.539 (S_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: 395 Temperature: 0.600000 Total energy: -391.352543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.352543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.431794 (E_RNA) where: Base-Base interactions energy: -273.917 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.041 local terms energy: -117.473927 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -31.268 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.644444 Total energy: -351.055244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.221318 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -95.984 Base-Backbone interact. energy: -1.202 local terms energy: -88.124792 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 0.688889 Total energy: -350.417983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.417983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612259 (E_RNA) where: Base-Base interactions energy: -246.132 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.617 local terms energy: -104.872260 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 0.733333 Total energy: -343.947313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.947313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.778723 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.250 local terms energy: -98.050526 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 7.831 (S_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: 395 Temperature: 0.777778 Total energy: -317.970386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.970386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.032577 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -88.537 Base-Backbone interact. energy: -1.102 local terms energy: -81.873182 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -10.763 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: 395 Temperature: 0.822222 Total energy: -324.002584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.002584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.831596 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.053 local terms energy: -90.293313 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 0.866667 Total energy: -288.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613586 (E_RNA) where: Base-Base interactions energy: -210.875 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.311 local terms energy: -80.427889 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -19.342 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 0.911111 Total energy: -280.494893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.494893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.894102 (E_RNA) where: Base-Base interactions energy: -201.903 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.041 local terms energy: -87.949528 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 9.399 (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: 7 ===================================== Write number: 395 Temperature: 0.955556 Total energy: -291.535214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.535214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.273946 (E_RNA) where: Base-Base interactions energy: -204.427 where: short stacking energy: -84.044 Base-Backbone interact. energy: -1.852 local terms energy: -90.994376 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 5.739 (S_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: 395 Temperature: 1.000000 Total energy: -257.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.222118 (E_RNA) where: Base-Base interactions energy: -187.754 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.261 local terms energy: -75.206893 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 6.087 (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: 8 ===================================== Write number: 396 Temperature: 0.600000 Total energy: -389.561581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.561581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.925007 (E_RNA) where: Base-Base interactions energy: -273.246 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.786 local terms energy: -115.892878 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -32.265 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: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.644444 Total energy: -351.787068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.074123 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -94.895 Base-Backbone interact. energy: -1.279 local terms energy: -90.318567 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 0.688889 Total energy: -351.530942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.530942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.610801 (E_RNA) where: Base-Base interactions energy: -249.569 where: short stacking energy: -93.232 Base-Backbone interact. energy: -1.049 local terms energy: -101.714275 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 0.733333 Total energy: -351.827340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.827340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.579101 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -105.373 Base-Backbone interact. energy: -1.300 local terms energy: -106.840270 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 0.777778 Total energy: -318.014510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.637157 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -99.612 Base-Backbone interact. energy: -1.092 local terms energy: -89.326813 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 0.822222 Total energy: -304.536877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.536877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969632 (E_RNA) where: Base-Base interactions energy: -221.900 where: short stacking energy: -87.565 Base-Backbone interact. energy: -1.659 local terms energy: -81.685012 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 0.866667 Total energy: -286.623293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.623293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.631867 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.647 local terms energy: -82.122265 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 3.009 (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: 5 ===================================== Write number: 396 Temperature: 0.911111 Total energy: -283.864772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.864772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.487298 (E_RNA) where: Base-Base interactions energy: -208.670 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.002 local terms energy: -85.815773 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 10.623 (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: 7 ===================================== Write number: 396 Temperature: 0.955556 Total energy: -295.927747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.927747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.011563 (E_RNA) where: Base-Base interactions energy: -205.526 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.440 local terms energy: -97.045533 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 7.084 (S_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: 396 Temperature: 1.000000 Total energy: -257.225103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.808091 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -78.024 Base-Backbone interact. energy: 0.755 local terms energy: -71.038284 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -18.592 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.600000 Total energy: -391.789710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.792637 (E_RNA) where: Base-Base interactions energy: -271.492 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.000 local terms energy: -120.300340 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -32.142 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: 397 Temperature: 0.644444 Total energy: -351.923503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.955839 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.422 local terms energy: -96.507604 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -14.238 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: 4 ===================================== Write number: 397 Temperature: 0.688889 Total energy: -348.789905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.789905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.017222 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -96.614 Base-Backbone interact. energy: -2.515 local terms energy: -90.742837 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 0.733333 Total energy: -339.800953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.800953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256891 (E_RNA) where: Base-Base interactions energy: -246.840 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.799 local terms energy: -98.618396 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 6.456 (S_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: 0.777778 Total energy: -323.611018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.611018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.405569 (E_RNA) where: Base-Base interactions energy: -239.329 where: short stacking energy: -98.778 Base-Backbone interact. energy: -1.318 local terms energy: -86.528305 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 0.822222 Total energy: -309.701229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.701229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.311794 (E_RNA) where: Base-Base interactions energy: -225.534 where: short stacking energy: -83.532 Base-Backbone interact. energy: -1.362 local terms energy: -83.416281 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -8.606 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: 7, replica: 1 ===================================== Write number: 397 Temperature: 0.866667 Total energy: -283.013498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.013498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.575983 (E_RNA) where: Base-Base interactions energy: -201.071 where: short stacking energy: -79.657 Base-Backbone interact. energy: -1.023 local terms energy: -84.481853 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 3.562 (S_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: 397 Temperature: 0.911111 Total energy: -302.513770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.513770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.492183 (E_RNA) where: Base-Base interactions energy: -210.715 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.937 local terms energy: -98.839955 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 7.978 (S_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: 397 Temperature: 0.955556 Total energy: -282.066320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.247660 (E_RNA) where: Base-Base interactions energy: -205.176 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.247 local terms energy: -85.824458 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -20.897 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -255.843640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.843640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.520195 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.149 local terms energy: -73.931844 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -15.087 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: 8 ===================================== Write number: 398 Temperature: 0.600000 Total energy: -388.877500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.877500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.048783 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.242 local terms energy: -122.070872 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -32.431 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: 398 Temperature: 0.644444 Total energy: -360.945283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.945283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.069443 (E_RNA) where: Base-Base interactions energy: -262.493 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.380 local terms energy: -98.551909 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 0.688889 Total energy: -346.414484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.414484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694346 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -97.007 Base-Backbone interact. energy: -1.486 local terms energy: -88.872585 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 0.733333 Total energy: -336.470093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.470093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.013400 (E_RNA) where: Base-Base interactions energy: -242.095 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.729 local terms energy: -101.951764 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 0.777778 Total energy: -321.913972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155325 (E_RNA) where: Base-Base interactions energy: -240.498 where: short stacking energy: -103.355 Base-Backbone interact. energy: 0.356 local terms energy: -84.891912 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 0.822222 Total energy: -314.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.558049 (E_RNA) where: Base-Base interactions energy: -234.099 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.693 local terms energy: -80.882142 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 0.866667 Total energy: -297.103385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.103385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216225 (E_RNA) where: Base-Base interactions energy: -217.762 where: short stacking energy: -83.035 Base-Backbone interact. energy: -1.403 local terms energy: -84.051376 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 6.113 (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: 1 ===================================== Write number: 398 Temperature: 0.911111 Total energy: -268.861133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.861133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901913 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.834 local terms energy: -76.231046 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 3.041 (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: 5 ===================================== Write number: 398 Temperature: 0.955556 Total energy: -278.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.159055 (E_RNA) where: Base-Base interactions energy: -194.999 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.239 local terms energy: -92.921407 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 9.737 (S_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: 398 Temperature: 1.000000 Total energy: -263.243957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.243957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.219088 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.081 local terms energy: -85.348731 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 5.975 (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: 8 ===================================== Write number: 399 Temperature: 0.600000 Total energy: -385.173347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.329888 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.321 local terms energy: -117.640848 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -32.552 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: 2 ===================================== Write number: 399 Temperature: 0.644444 Total energy: -351.657713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.657713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.788177 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -97.301 Base-Backbone interact. energy: -0.364 local terms energy: -97.012873 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 0.688889 Total energy: -340.355029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.355029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.592118 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -92.897 Base-Backbone interact. energy: -2.001 local terms energy: -88.970329 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 0.733333 Total energy: -339.112904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.112904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431556 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -105.614 Base-Backbone interact. energy: -0.213 local terms energy: -97.539746 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 0.777778 Total energy: -334.211733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065696 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.493 local terms energy: -88.905126 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 0.822222 Total energy: -302.944367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.944367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.002878 (E_RNA) where: Base-Base interactions energy: -214.963 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.490 local terms energy: -93.549404 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 6.059 (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: 9 ===================================== Write number: 399 Temperature: 0.866667 Total energy: -307.867645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.867645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.172370 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.463 local terms energy: -79.029254 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 0.911111 Total energy: -287.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.274164 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.130 local terms energy: -90.339391 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 11.868 (S_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: 399 Temperature: 0.955556 Total energy: -273.056682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.056682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.431375 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.237 local terms energy: -88.775099 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 7.375 (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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -264.646038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.112567 (E_RNA) where: Base-Base interactions energy: -192.685 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.070 local terms energy: -77.357306 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 5.467 (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: 8 ===================================== Write number: 400 Temperature: 0.600000 Total energy: -387.659115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.816088 (E_RNA) where: Base-Base interactions energy: -272.588 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.000 local terms energy: -115.227650 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -31.271 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: 2 ===================================== Write number: 400 Temperature: 0.644444 Total energy: -353.600387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.600387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618618 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.111 local terms energy: -97.026791 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 0.688889 Total energy: -337.662211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.121717 (E_RNA) where: Base-Base interactions energy: -248.048 where: short stacking energy: -92.459 Base-Backbone interact. energy: -1.142 local terms energy: -89.770852 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 0.733333 Total energy: -335.129490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.129490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.795934 (E_RNA) where: Base-Base interactions energy: -240.561 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.180 local terms energy: -101.054556 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 6.666 (S_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: 400 Temperature: 0.777778 Total energy: -334.854276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.854276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.250496 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -103.580 Base-Backbone interact. energy: -0.632 local terms energy: -92.514555 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 0.822222 Total energy: -301.385802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.385802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194901 (E_RNA) where: Base-Base interactions energy: -215.361 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.013 local terms energy: -91.821048 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 5.809 (S_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: 400 Temperature: 0.866667 Total energy: -303.395887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.395887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.777250 (E_RNA) where: Base-Base interactions energy: -217.598 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.674 local terms energy: -85.504560 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -14.271 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: 5 ===================================== Write number: 400 Temperature: 0.911111 Total energy: -281.031495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.031495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.346116 (E_RNA) where: Base-Base interactions energy: -199.754 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.066 local terms energy: -89.727408 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 0.955556 Total energy: -285.908772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.908772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.625329 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.112 local terms energy: -90.659933 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 5.717 (S_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: 400 Temperature: 1.000000 Total energy: -255.324401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275012 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.651 local terms energy: -71.532146 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 5.951 (S_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: 401 Temperature: 0.600000 Total energy: -381.181257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.833501 (E_RNA) where: Base-Base interactions energy: -264.224 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.012 local terms energy: -117.996188 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.644444 Total energy: -360.734024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.017649 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -99.206 Base-Backbone interact. energy: -0.394 local terms energy: -102.162084 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 0.688889 Total energy: -335.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601441 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -82.768 Base-Backbone interact. energy: -2.201 local terms energy: -86.569019 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 0.733333 Total energy: -338.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297906 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.101 local terms energy: -98.206193 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 7.690 (S_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: 401 Temperature: 0.777778 Total energy: -332.769603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.769603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.300417 (E_RNA) where: Base-Base interactions energy: -238.576 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.632 local terms energy: -96.696709 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 0.822222 Total energy: -307.137072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.137072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.725316 (E_RNA) where: Base-Base interactions energy: -220.585 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.939 local terms energy: -86.202050 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.588 (S_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: 401 Temperature: 0.866667 Total energy: -302.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272845 (E_RNA) where: Base-Base interactions energy: -226.414 where: short stacking energy: -83.272 Base-Backbone interact. energy: -1.400 local terms energy: -81.458595 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 6.515 (S_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: 401 Temperature: 0.911111 Total energy: -282.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.593413 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.195 local terms energy: -88.586294 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 10.711 (S_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: 401 Temperature: 0.955556 Total energy: -266.273803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.273803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.732515 (E_RNA) where: Base-Base interactions energy: -190.917 where: short stacking energy: -71.904 Base-Backbone interact. energy: -0.395 local terms energy: -80.421193 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 5.459 (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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -269.544457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.544457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194775 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.263 local terms energy: -82.015131 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 4.650 (S_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: 402 Temperature: 0.600000 Total energy: -383.282433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.282433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387636 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.000 local terms energy: -113.367658 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -31.134 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: 402 Temperature: 0.644444 Total energy: -346.959690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.959690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.062963 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.394 local terms energy: -96.959828 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 0.688889 Total energy: -341.487262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.487262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.281232 (E_RNA) where: Base-Base interactions energy: -245.956 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.540 local terms energy: -103.623902 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 0.733333 Total energy: -341.656121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.050524 (E_RNA) where: Base-Base interactions energy: -255.524 where: short stacking energy: -92.451 Base-Backbone interact. energy: -1.887 local terms energy: -85.761538 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.394 (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: 9 ===================================== Write number: 402 Temperature: 0.777778 Total energy: -311.300856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.300856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.819431 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -87.775 Base-Backbone interact. energy: -0.859 local terms energy: -90.575294 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -13.685 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 0.822222 Total energy: -321.154364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.154364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247328 (E_RNA) where: Base-Base interactions energy: -238.249 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.878 local terms energy: -86.038295 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 0.866667 Total energy: -310.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426836 (E_RNA) where: Base-Base interactions energy: -219.212 where: short stacking energy: -83.592 Base-Backbone interact. energy: -1.696 local terms energy: -95.518452 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 6.357 (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: 5 ===================================== Write number: 402 Temperature: 0.911111 Total energy: -290.743822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.743822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.604580 (E_RNA) where: Base-Base interactions energy: -211.958 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.269 local terms energy: -87.854213 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 0.955556 Total energy: -261.017913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.017913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.011139 (E_RNA) where: Base-Base interactions energy: -186.612 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.848 local terms energy: -79.550989 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -16.037 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -266.915026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.915026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.989286 (E_RNA) where: Base-Base interactions energy: -189.024 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.384 local terms energy: -85.581651 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 8.074 (S_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: 403 Temperature: 0.600000 Total energy: -387.411627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.494490 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.000 local terms energy: -118.141972 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -30.970 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: 10 ===================================== Write number: 403 Temperature: 0.644444 Total energy: -345.546836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.596038 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.207 local terms energy: -103.215901 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 0.688889 Total energy: -341.502246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.502246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.698802 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.600 local terms energy: -91.202009 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 0.733333 Total energy: -336.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.356123 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -92.295 Base-Backbone interact. energy: -1.930 local terms energy: -85.051536 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 0.777778 Total energy: -319.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.263549 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.889 local terms energy: -88.560174 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -15.427 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: 3 ===================================== Write number: 403 Temperature: 0.822222 Total energy: -319.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873574 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -93.054 Base-Backbone interact. energy: -0.973 local terms energy: -87.250117 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 0.866667 Total energy: -303.875354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.875354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667600 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.631 local terms energy: -92.451018 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 6.792 (S_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: 403 Temperature: 0.911111 Total energy: -270.590502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.590502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.594688 (E_RNA) where: Base-Base interactions energy: -197.105 where: short stacking energy: -77.455 Base-Backbone interact. energy: 0.563 local terms energy: -79.052160 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -16.107 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 0.955556 Total energy: -293.775012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.775012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.184855 (E_RNA) where: Base-Base interactions energy: -213.374 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.051 local terms energy: -88.759000 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 8.410 (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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -259.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.109429 (E_RNA) where: Base-Base interactions energy: -192.657 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.553 local terms energy: -75.302928 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.600000 Total energy: -384.046923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.194857 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.000 local terms energy: -114.761572 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -30.734 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: 10 ===================================== Write number: 404 Temperature: 0.644444 Total energy: -340.538113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.538113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.474439 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -110.271 Base-Backbone interact. energy: -1.151 local terms energy: -98.169027 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 6.936 (S_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: 404 Temperature: 0.688889 Total energy: -336.721411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.721411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.088721 (E_RNA) where: Base-Base interactions energy: -254.456 where: short stacking energy: -90.859 Base-Backbone interact. energy: -2.432 local terms energy: -81.756505 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 0.733333 Total energy: -341.146441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.146441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.230918 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.761 local terms energy: -89.536578 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 0.777778 Total energy: -320.747283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.864658 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.689 local terms energy: -83.182250 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 0.822222 Total energy: -310.380008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.380008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.546127 (E_RNA) where: Base-Base interactions energy: -229.012 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.728 local terms energy: -80.806530 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -14.458 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: 7 ===================================== Write number: 404 Temperature: 0.866667 Total energy: -290.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.257602 (E_RNA) where: Base-Base interactions energy: -205.788 where: short stacking energy: -81.964 Base-Backbone interact. energy: 1.233 local terms energy: -91.702505 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -21.718 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 0.911111 Total energy: -281.881911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.881911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114034 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -81.566 Base-Backbone interact. energy: -1.456 local terms energy: -86.893972 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 3.232 (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: 6 ===================================== Write number: 404 Temperature: 0.955556 Total energy: -266.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.812020 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.392 local terms energy: -83.565374 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -282.668478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.668478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.130215 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.661 local terms energy: -88.957898 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 8.462 (S_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: 405 Temperature: 0.600000 Total energy: -385.478235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.478338 (E_RNA) where: Base-Base interactions energy: -274.735 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.000 local terms energy: -110.743079 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -29.868 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: 4 ===================================== Write number: 405 Temperature: 0.644444 Total energy: -349.112224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.112224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.349374 (E_RNA) where: Base-Base interactions energy: -257.273 where: short stacking energy: -92.376 Base-Backbone interact. energy: -1.221 local terms energy: -92.716911 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 0.688889 Total energy: -340.857273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.857273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.250193 (E_RNA) where: Base-Base interactions energy: -244.907 where: short stacking energy: -103.346 Base-Backbone interact. energy: 0.124 local terms energy: -104.174445 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 0.733333 Total energy: -342.195411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.195411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.326823 (E_RNA) where: Base-Base interactions energy: -255.978 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.493 local terms energy: -88.075944 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 0.777778 Total energy: -327.332145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.332145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256435 (E_RNA) where: Base-Base interactions energy: -239.681 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.744 local terms energy: -88.616324 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 0.822222 Total energy: -323.147187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.147187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155212 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -90.979 Base-Backbone interact. energy: -1.410 local terms energy: -80.089254 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -15.789 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 0.866667 Total energy: -301.320934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.320934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.415768 (E_RNA) where: Base-Base interactions energy: -212.526 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.703 local terms energy: -94.187274 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 6.095 (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: 1 ===================================== Write number: 405 Temperature: 0.911111 Total energy: -286.232256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.232256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.366072 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -72.820 Base-Backbone interact. energy: -1.047 local terms energy: -83.141249 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 2.134 (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: 6 ===================================== Write number: 405 Temperature: 0.955556 Total energy: -253.224424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.224424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.766620 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.967 local terms energy: -74.640278 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -275.388703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.388703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.415315 (E_RNA) where: Base-Base interactions energy: -193.003 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.379 local terms energy: -92.033817 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 10.027 (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: 8 ===================================== Write number: 406 Temperature: 0.600000 Total energy: -394.031585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.031585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.036102 (E_RNA) where: Base-Base interactions energy: -274.779 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.240 local terms energy: -119.017680 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.847 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: 4 ===================================== Write number: 406 Temperature: 0.644444 Total energy: -350.065879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502279 (E_RNA) where: Base-Base interactions energy: -261.274 where: short stacking energy: -89.407 Base-Backbone interact. energy: -1.338 local terms energy: -89.923384 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 0.688889 Total energy: -337.505750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.505750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.336408 (E_RNA) where: Base-Base interactions energy: -245.908 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.390 local terms energy: -98.130170 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 0.733333 Total energy: -344.008311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.008311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.150475 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.504 local terms energy: -93.696530 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 0.777778 Total energy: -324.973817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.973817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.298994 (E_RNA) where: Base-Base interactions energy: -233.988 where: short stacking energy: -89.418 Base-Backbone interact. energy: -1.599 local terms energy: -89.712114 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -16.685 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: 3 ===================================== Write number: 406 Temperature: 0.822222 Total energy: -327.133666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.133666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.203421 (E_RNA) where: Base-Base interactions energy: -237.352 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.423 local terms energy: -90.684562 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 1.070 (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: 1 ===================================== Write number: 406 Temperature: 0.866667 Total energy: -282.282818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.282818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529275 (E_RNA) where: Base-Base interactions energy: -201.036 where: short stacking energy: -77.372 Base-Backbone interact. energy: -1.472 local terms energy: -82.022026 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 2.246 (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: 7 ===================================== Write number: 406 Temperature: 0.911111 Total energy: -288.148899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.415616 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -71.410 Base-Backbone interact. energy: -1.554 local terms energy: -85.554961 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 6.267 (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: 5 ===================================== Write number: 406 Temperature: 0.955556 Total energy: -277.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.748859 (E_RNA) where: Base-Base interactions energy: -193.079 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.286 local terms energy: -91.384227 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -17.893 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -268.007980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.007980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.854934 (E_RNA) where: Base-Base interactions energy: -192.600 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.274 local terms energy: -83.637392 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.600000 Total energy: -392.332862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.332862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.444117 (E_RNA) where: Base-Base interactions energy: -275.952 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.122 local terms energy: -116.370081 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -31.720 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: 4 ===================================== Write number: 407 Temperature: 0.644444 Total energy: -355.770466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233838 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -95.749 Base-Backbone interact. energy: -1.343 local terms energy: -92.541200 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 0.688889 Total energy: -331.754168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.624830 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.099 local terms energy: -97.489355 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 0.733333 Total energy: -347.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.013933 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.850 local terms energy: -98.107573 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 0.777778 Total energy: -324.976570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.976570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103024 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -88.649 Base-Backbone interact. energy: -1.362 local terms energy: -88.960880 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -14.706 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: 407 Temperature: 0.822222 Total energy: -319.436870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.436870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.023443 (E_RNA) where: Base-Base interactions energy: -232.116 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.168 local terms energy: -89.166303 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 0.866667 Total energy: -278.907611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.907611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.610772 (E_RNA) where: Base-Base interactions energy: -199.365 where: short stacking energy: -86.228 Base-Backbone interact. energy: -1.387 local terms energy: -81.858930 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 3.703 (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: 7 ===================================== Write number: 407 Temperature: 0.911111 Total energy: -290.621288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.621288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.066389 (E_RNA) where: Base-Base interactions energy: -213.042 where: short stacking energy: -70.558 Base-Backbone interact. energy: -0.646 local terms energy: -83.377954 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 6.445 (S_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: 407 Temperature: 0.955556 Total energy: -273.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.868489 (E_RNA) where: Base-Base interactions energy: -188.398 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.803 local terms energy: -90.667399 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -17.363 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: 407 Temperature: 1.000000 Total energy: -273.999661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.716037 (E_RNA) where: Base-Base interactions energy: -197.416 where: short stacking energy: -84.374 Base-Backbone interact. energy: -0.157 local terms energy: -84.279837 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.600000 Total energy: -387.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774095 (E_RNA) where: Base-Base interactions energy: -274.035 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.001 local terms energy: -113.738378 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -32.942 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: 4 ===================================== Write number: 408 Temperature: 0.644444 Total energy: -357.736594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.736594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145190 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -97.659 Base-Backbone interact. energy: -1.427 local terms energy: -92.038782 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 0.688889 Total energy: -350.378411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594373 (E_RNA) where: Base-Base interactions energy: -252.292 where: short stacking energy: -98.023 Base-Backbone interact. energy: -1.290 local terms energy: -97.013233 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -17.241 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: 10 ===================================== Write number: 408 Temperature: 0.733333 Total energy: -335.071195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.071195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.418976 (E_RNA) where: Base-Base interactions energy: -243.309 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.140 local terms energy: -99.507574 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 0.777778 Total energy: -322.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.764511 (E_RNA) where: Base-Base interactions energy: -231.347 where: short stacking energy: -93.738 Base-Backbone interact. energy: 0.863 local terms energy: -93.280639 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -14.793 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 0.822222 Total energy: -327.654040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.195448 (E_RNA) where: Base-Base interactions energy: -236.572 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.407 local terms energy: -92.374212 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 0.866667 Total energy: -293.850526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823224 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -90.858 Base-Backbone interact. energy: 2.440 local terms energy: -91.025298 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 5.973 (S_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: 408 Temperature: 0.911111 Total energy: -273.018048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.788224 (E_RNA) where: Base-Base interactions energy: -193.192 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.487 local terms energy: -83.109636 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 3.770 (S_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: 408 Temperature: 0.955556 Total energy: -263.066913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.066913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.510342 (E_RNA) where: Base-Base interactions energy: -196.034 where: short stacking energy: -80.562 Base-Backbone interact. energy: -0.278 local terms energy: -72.198298 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 5.443 (S_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: 408 Temperature: 1.000000 Total energy: -274.087381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.087381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.161344 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.186 local terms energy: -77.641082 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 8.074 (S_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: 409 Temperature: 0.600000 Total energy: -394.670703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.670703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.786278 (E_RNA) where: Base-Base interactions energy: -277.016 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.001 local terms energy: -117.769205 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -31.418 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: 409 Temperature: 0.644444 Total energy: -351.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.204957 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.967 local terms energy: -94.780675 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -19.398 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: 4 ===================================== Write number: 409 Temperature: 0.688889 Total energy: -346.647155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.647155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.017058 (E_RNA) where: Base-Base interactions energy: -255.523 where: short stacking energy: -94.444 Base-Backbone interact. energy: -1.927 local terms energy: -91.943031 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 0.733333 Total energy: -336.057098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.057098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112045 (E_RNA) where: Base-Base interactions energy: -242.447 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.216 local terms energy: -99.625131 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 0.777778 Total energy: -327.542383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.663776 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -94.140 Base-Backbone interact. energy: -0.732 local terms energy: -90.405904 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -15.995 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: 3 ===================================== Write number: 409 Temperature: 0.822222 Total energy: -322.888634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.888634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.145370 (E_RNA) where: Base-Base interactions energy: -235.784 where: short stacking energy: -102.359 Base-Backbone interact. energy: 3.815 local terms energy: -92.177040 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 1.257 (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: 7 ===================================== Write number: 409 Temperature: 0.866667 Total energy: -293.488272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.488272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.091712 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.591 local terms energy: -89.321971 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 7.603 (S_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: 409 Temperature: 0.911111 Total energy: -273.749358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.749358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.148464 (E_RNA) where: Base-Base interactions energy: -186.602 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.103 local terms energy: -94.600752 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 0.955556 Total energy: -265.290092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.290092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.096709 (E_RNA) where: Base-Base interactions energy: -183.683 where: short stacking energy: -75.681 Base-Backbone interact. energy: -1.020 local terms energy: -85.393706 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 4.807 (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: 409 Temperature: 1.000000 Total energy: -277.701219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.701219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427881 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.181 local terms energy: -79.850497 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 9.727 (S_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: 410 Temperature: 0.600000 Total energy: -387.800632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.800632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853529 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.004 local terms energy: -117.252765 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -29.791 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: 410 Temperature: 0.644444 Total energy: -347.026681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.026681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140633 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -93.889 Base-Backbone interact. energy: -1.434 local terms energy: -98.971124 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -19.535 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: 4 ===================================== Write number: 410 Temperature: 0.688889 Total energy: -342.130481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.130481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744356 (E_RNA) where: Base-Base interactions energy: -250.055 where: short stacking energy: -88.889 Base-Backbone interact. energy: -1.989 local terms energy: -93.525850 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 0.733333 Total energy: -333.446724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.446724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.454708 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -101.949 Base-Backbone interact. energy: -0.946 local terms energy: -97.216724 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -21.437 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 0.777778 Total energy: -328.213244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.213244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.118405 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -99.475 Base-Backbone interact. energy: 1.104 local terms energy: -89.282153 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 0.822222 Total energy: -321.483049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.483049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.873528 (E_RNA) where: Base-Base interactions energy: -225.998 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.772 local terms energy: -95.103345 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -18.423 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 0.866667 Total energy: -305.684935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.684935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922704 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.335 local terms energy: -92.315633 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 6.238 (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: 6 ===================================== Write number: 410 Temperature: 0.911111 Total energy: -278.468103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139838 (E_RNA) where: Base-Base interactions energy: -201.452 where: short stacking energy: -92.038 Base-Backbone interact. energy: -0.424 local terms energy: -84.263197 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 7.672 (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: 1 ===================================== Write number: 410 Temperature: 0.955556 Total energy: -271.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.021306 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.821 local terms energy: -85.004390 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 4.780 (S_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: 1.000000 Total energy: -274.442382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.776061 (E_RNA) where: Base-Base interactions energy: -205.426 where: short stacking energy: -83.915 Base-Backbone interact. energy: -0.059 local terms energy: -77.290975 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -0.198 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 8.334 (S_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: 411 Temperature: 0.600000 Total energy: -385.733346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.733346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763032 (E_RNA) where: Base-Base interactions energy: -274.482 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.014 local terms energy: -111.267051 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -29.384 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: 4 ===================================== Write number: 411 Temperature: 0.644444 Total energy: -345.741436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.741436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225266 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -94.432 Base-Backbone interact. energy: -2.220 local terms energy: -88.896202 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 0.688889 Total energy: -348.319169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.319169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.408529 (E_RNA) where: Base-Base interactions energy: -251.930 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.592 local terms energy: -95.886637 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -17.125 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: 3 ===================================== Write number: 411 Temperature: 0.733333 Total energy: -335.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.842998 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -96.520 Base-Backbone interact. energy: 0.830 local terms energy: -92.156024 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 0.777778 Total energy: -328.547366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.547366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.882980 (E_RNA) where: Base-Base interactions energy: -244.025 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.090 local terms energy: -92.026982 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 0.822222 Total energy: -305.429127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.429127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.715447 (E_RNA) where: Base-Base interactions energy: -219.574 where: short stacking energy: -89.931 Base-Backbone interact. energy: -1.422 local terms energy: -90.719783 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 6.286 (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: 9 ===================================== Write number: 411 Temperature: 0.866667 Total energy: -316.283171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.283171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.452975 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -86.461 Base-Backbone interact. energy: -1.745 local terms energy: -88.539508 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -16.950 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: 1 ===================================== Write number: 411 Temperature: 0.911111 Total energy: -279.051420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.051420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.433691 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.540 local terms energy: -87.684315 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 5.382 (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: 6 ===================================== Write number: 411 Temperature: 0.955556 Total energy: -260.229831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.252467 (E_RNA) where: Base-Base interactions energy: -185.990 where: short stacking energy: -80.622 Base-Backbone interact. energy: -1.335 local terms energy: -80.426172 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -278.745421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.745421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.635140 (E_RNA) where: Base-Base interactions energy: -206.126 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.173 local terms energy: -87.336011 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 14.890 (S_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: 412 Temperature: 0.600000 Total energy: -392.547655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.547655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.550609 (E_RNA) where: Base-Base interactions energy: -278.388 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.034 local terms energy: -114.311287 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.644444 Total energy: -345.261421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.261421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661387 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -90.716 Base-Backbone interact. energy: -1.570 local terms energy: -88.106425 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 0.688889 Total energy: -347.583541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584016 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.558 local terms energy: -90.934291 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -16.838 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: 412 Temperature: 0.733333 Total energy: -335.181231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.989865 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -95.790 Base-Backbone interact. energy: 1.114 local terms energy: -95.186737 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 0.777778 Total energy: -327.116678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.116678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774807 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -103.647 Base-Backbone interact. energy: 1.088 local terms energy: -95.387580 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 7.658 (S_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: 412 Temperature: 0.822222 Total energy: -306.470417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.470417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.861187 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.477 local terms energy: -93.246864 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 6.391 (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: 412 Temperature: 0.866667 Total energy: -303.958434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.958434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.525277 (E_RNA) where: Base-Base interactions energy: -218.350 where: short stacking energy: -87.762 Base-Backbone interact. energy: -0.717 local terms energy: -85.458248 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -17.027 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 0.911111 Total energy: -279.298799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.802442 (E_RNA) where: Base-Base interactions energy: -193.229 where: short stacking energy: -70.421 Base-Backbone interact. energy: -2.127 local terms energy: -88.446322 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 4.504 (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: 5 ===================================== Write number: 412 Temperature: 0.955556 Total energy: -291.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.920297 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.329 local terms energy: -93.224317 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 8.368 (S_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: 412 Temperature: 1.000000 Total energy: -244.074078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.074078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535755 (E_RNA) where: Base-Base interactions energy: -172.291 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.299 local terms energy: -80.476237 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.600000 Total energy: -387.356881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.580591 (E_RNA) where: Base-Base interactions energy: -273.713 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.159 local terms energy: -113.708678 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -30.679 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: 413 Temperature: 0.644444 Total energy: -350.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.209617 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -95.986 Base-Backbone interact. energy: 1.574 local terms energy: -89.558825 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -14.836 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: 4 ===================================== Write number: 413 Temperature: 0.688889 Total energy: -339.488710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.488710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917042 (E_RNA) where: Base-Base interactions energy: -253.281 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.530 local terms energy: -90.375472 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 0.733333 Total energy: -335.185123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.185123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.987544 (E_RNA) where: Base-Base interactions energy: -246.683 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.465 local terms energy: -89.773401 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 0.777778 Total energy: -330.224189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.224189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.258171 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.710 local terms energy: -94.977003 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 8.034 (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: 9 ===================================== Write number: 413 Temperature: 0.822222 Total energy: -318.138120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.310186 (E_RNA) where: Base-Base interactions energy: -233.376 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.782 local terms energy: -84.152452 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -14.923 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 0.866667 Total energy: -303.693879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.693879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.903357 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -86.032 Base-Backbone interact. energy: 0.029 local terms energy: -91.752149 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -21.449 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 0.911111 Total energy: -303.116692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.116692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.054689 (E_RNA) where: Base-Base interactions energy: -210.145 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.628 local terms energy: -100.281196 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 7.938 (S_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: 413 Temperature: 0.955556 Total energy: -270.497544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.497544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.620915 (E_RNA) where: Base-Base interactions energy: -192.123 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.809 local terms energy: -83.688863 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 6.123 (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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -248.640551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.640551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.622042 (E_RNA) where: Base-Base interactions energy: -171.401 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.922 local terms energy: -82.756007 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.600000 Total energy: -391.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.831046 (E_RNA) where: Base-Base interactions energy: -278.686 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.002 local terms energy: -113.142527 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -30.809 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: 414 Temperature: 0.644444 Total energy: -354.222431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.222431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.351641 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.679 local terms energy: -97.315266 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -16.923 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: 3 ===================================== Write number: 414 Temperature: 0.688889 Total energy: -338.061288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.957143 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.441 local terms energy: -93.924495 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.896 (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: 4 ===================================== Write number: 414 Temperature: 0.733333 Total energy: -332.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.191514 (E_RNA) where: Base-Base interactions energy: -248.647 where: short stacking energy: -89.613 Base-Backbone interact. energy: -1.026 local terms energy: -87.886674 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 0.777778 Total energy: -320.882749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.882749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.941072 (E_RNA) where: Base-Base interactions energy: -229.353 where: short stacking energy: -90.180 Base-Backbone interact. energy: -1.129 local terms energy: -90.459344 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -13.864 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: 10 ===================================== Write number: 414 Temperature: 0.822222 Total energy: -321.238510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.238510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.375666 (E_RNA) where: Base-Base interactions energy: -228.654 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.352 local terms energy: -100.682520 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 0.866667 Total energy: -297.912897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.912897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.148782 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.251 local terms energy: -91.640109 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 7.236 (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: 7 ===================================== Write number: 414 Temperature: 0.911111 Total energy: -320.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.818199 (E_RNA) where: Base-Base interactions energy: -230.250 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.425 local terms energy: -96.142666 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 6.756 (S_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: 414 Temperature: 0.955556 Total energy: -261.560991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.560991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.560799 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.308 local terms energy: -73.818589 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 6.000 (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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -251.416574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.416574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.151577 (E_RNA) where: Base-Base interactions energy: -179.438 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.733 local terms energy: -77.980396 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 6.735 (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: 8 ===================================== Write number: 415 Temperature: 0.600000 Total energy: -390.280474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.362006 (E_RNA) where: Base-Base interactions energy: -277.858 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.000 local terms energy: -112.503430 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -30.739 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: 3 ===================================== Write number: 415 Temperature: 0.644444 Total energy: -337.949024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.949024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.976313 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -105.419 Base-Backbone interact. energy: -0.997 local terms energy: -92.499681 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 1.027 (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: 415 Temperature: 0.688889 Total energy: -342.260701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.260701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387679 (E_RNA) where: Base-Base interactions energy: -251.686 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.649 local terms energy: -90.387384 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 0.733333 Total energy: -340.489091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.489091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014047 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -93.995 Base-Backbone interact. energy: -1.289 local terms energy: -86.025020 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 0.777778 Total energy: -322.461348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.461348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.603639 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.316 local terms energy: -91.709383 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -14.493 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 0.822222 Total energy: -331.850241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.850241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.568688 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -100.946 Base-Backbone interact. energy: -0.077 local terms energy: -102.629494 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 0.866667 Total energy: -300.573037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.573037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518266 (E_RNA) where: Base-Base interactions energy: -221.039 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.092 local terms energy: -87.387385 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 7.945 (S_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: 415 Temperature: 0.911111 Total energy: -311.651456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.651456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.959625 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -89.388 Base-Backbone interact. energy: -1.147 local terms energy: -93.393205 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 6.308 (S_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: 415 Temperature: 0.955556 Total energy: -268.998416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.998416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.495311 (E_RNA) where: Base-Base interactions energy: -191.693 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.008 local terms energy: -83.695162 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -270.351508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.351508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.477693 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.362 local terms energy: -76.700999 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 5.126 (S_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: 416 Temperature: 0.600000 Total energy: -386.502207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.502207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569503 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.000 local terms energy: -117.124382 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -31.256 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: 3 ===================================== Write number: 416 Temperature: 0.644444 Total energy: -332.328761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.328761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.516151 (E_RNA) where: Base-Base interactions energy: -247.688 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.796 local terms energy: -85.031817 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 1.187 (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: 4 ===================================== Write number: 416 Temperature: 0.688889 Total energy: -343.687663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.072296 (E_RNA) where: Base-Base interactions energy: -253.812 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.197 local terms energy: -96.120775 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 0.733333 Total energy: -345.759663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.759663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802768 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -99.361 Base-Backbone interact. energy: -1.048 local terms energy: -94.710579 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 0.777778 Total energy: -325.143204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.143204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.160649 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.765 local terms energy: -84.231095 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 0.822222 Total energy: -315.846700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.846700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.162815 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -93.285 Base-Backbone interact. energy: -1.175 local terms energy: -85.758928 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -14.308 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: 7 ===================================== Write number: 416 Temperature: 0.866667 Total energy: -309.074706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.353372 (E_RNA) where: Base-Base interactions energy: -215.785 where: short stacking energy: -94.307 Base-Backbone interact. energy: -0.727 local terms energy: -99.841069 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 7.279 (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: 416 Temperature: 0.911111 Total energy: -291.794956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.794956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.587907 (E_RNA) where: Base-Base interactions energy: -200.735 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.135 local terms energy: -98.717968 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 7.793 (S_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: 416 Temperature: 0.955556 Total energy: -271.889865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.889865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060219 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -71.766 Base-Backbone interact. energy: -1.764 local terms energy: -82.245909 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 4.170 (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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -266.691041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.057759 (E_RNA) where: Base-Base interactions energy: -191.122 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.159 local terms energy: -80.776240 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 5.367 (S_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: 417 Temperature: 0.600000 Total energy: -391.984835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.984835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.993482 (E_RNA) where: Base-Base interactions energy: -276.027 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.001 local terms energy: -115.965724 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -32.653 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: 3 ===================================== Write number: 417 Temperature: 0.644444 Total energy: -344.863832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.863832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.437237 (E_RNA) where: Base-Base interactions energy: -248.015 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.165 local terms energy: -97.921437 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 0.688889 Total energy: -353.797714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.067079 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -96.342 Base-Backbone interact. energy: 0.205 local terms energy: -91.023085 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 0.733333 Total energy: -343.455181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.455181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.008883 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.166 local terms energy: -102.105087 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 0.777778 Total energy: -338.412884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.412884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.435772 (E_RNA) where: Base-Base interactions energy: -243.841 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.680 local terms energy: -93.987539 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 0.822222 Total energy: -309.013305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.374488 (E_RNA) where: Base-Base interactions energy: -224.772 where: short stacking energy: -87.366 Base-Backbone interact. energy: 0.731 local terms energy: -85.333170 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -17.227 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: 7, replica: 7 ===================================== Write number: 417 Temperature: 0.866667 Total energy: -319.474359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.474359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691915 (E_RNA) where: Base-Base interactions energy: -225.413 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.307 local terms energy: -98.972328 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 5.218 (S_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: 0.911111 Total energy: -297.717562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.717562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.836570 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.003 local terms energy: -98.927719 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 8.119 (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: 1 ===================================== Write number: 417 Temperature: 0.955556 Total energy: -278.975518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.975518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.235115 (E_RNA) where: Base-Base interactions energy: -201.521 where: short stacking energy: -75.661 Base-Backbone interact. energy: -1.011 local terms energy: -81.703108 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 5.260 (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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -275.461657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.461657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.149388 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -84.268 Base-Backbone interact. energy: -1.018 local terms energy: -84.651540 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 6.688 (S_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: 418 Temperature: 0.600000 Total energy: -392.576939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.610889 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.001 local terms energy: -115.192280 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -32.285 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: 3 ===================================== Write number: 418 Temperature: 0.644444 Total energy: -339.106822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.470833 (E_RNA) where: Base-Base interactions energy: -248.943 where: short stacking energy: -102.143 Base-Backbone interact. energy: 0.424 local terms energy: -92.300540 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 0.688889 Total energy: -344.760167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.760167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.013719 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -94.347 Base-Backbone interact. energy: -1.449 local terms energy: -83.352654 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 0.733333 Total energy: -344.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.286539 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -104.245 Base-Backbone interact. energy: -0.415 local terms energy: -102.082364 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 0.777778 Total energy: -340.110385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.110385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215877 (E_RNA) where: Base-Base interactions energy: -244.015 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.786 local terms energy: -95.414640 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -19.568 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: 418 Temperature: 0.822222 Total energy: -309.150841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.150841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.437180 (E_RNA) where: Base-Base interactions energy: -225.070 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.857 local terms energy: -83.510298 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -15.661 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: 5 ===================================== Write number: 418 Temperature: 0.866667 Total energy: -301.450507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.450507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.788231 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.018 local terms energy: -99.825740 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 10.338 (S_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: 418 Temperature: 0.911111 Total energy: -301.198316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.401565 (E_RNA) where: Base-Base interactions energy: -210.788 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.341 local terms energy: -96.272181 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 6.203 (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: 418 Temperature: 0.955556 Total energy: -277.437911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.437911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534308 (E_RNA) where: Base-Base interactions energy: -200.111 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.211 local terms energy: -82.211519 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 5.096 (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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -275.288929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.288929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.136084 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -70.901 Base-Backbone interact. energy: -0.211 local terms energy: -82.948633 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 7.847 (S_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: 419 Temperature: 0.600000 Total energy: -390.260199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.260199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.294766 (E_RNA) where: Base-Base interactions energy: -274.445 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.042 local terms energy: -115.808628 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -30.646 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: 3 ===================================== Write number: 419 Temperature: 0.644444 Total energy: -339.221980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.221980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850004 (E_RNA) where: Base-Base interactions energy: -250.283 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.513 local terms energy: -90.238826 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 0.688889 Total energy: -342.923033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.923033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.364922 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -96.795 Base-Backbone interact. energy: -1.820 local terms energy: -90.160985 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 0.733333 Total energy: -342.611525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.611525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.685299 (E_RNA) where: Base-Base interactions energy: -251.558 where: short stacking energy: -96.562 Base-Backbone interact. energy: -1.706 local terms energy: -89.556761 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 0.777778 Total energy: -337.911414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.911414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.794636 (E_RNA) where: Base-Base interactions energy: -245.653 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.261 local terms energy: -100.655119 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 0.822222 Total energy: -312.493247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.493247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.994943 (E_RNA) where: Base-Base interactions energy: -218.051 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.774 local terms energy: -94.170472 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -15.533 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 0.866667 Total energy: -293.275278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.468140 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.344 local terms energy: -94.942262 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 10.193 (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: 6 ===================================== Write number: 419 Temperature: 0.911111 Total energy: -288.053842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.053842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378814 (E_RNA) where: Base-Base interactions energy: -200.077 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.270 local terms energy: -93.031971 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 5.325 (S_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: 419 Temperature: 0.955556 Total energy: -300.340219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.340219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.356632 (E_RNA) where: Base-Base interactions energy: -219.303 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.537 local terms energy: -88.516386 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 8.016 (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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -268.334885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.334885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.701781 (E_RNA) where: Base-Base interactions energy: -190.009 where: short stacking energy: -70.615 Base-Backbone interact. energy: 0.031 local terms energy: -85.723763 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 7.367 (S_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: 420 Temperature: 0.600000 Total energy: -389.174019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197126 (E_RNA) where: Base-Base interactions energy: -278.051 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.651 local terms energy: -110.495354 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -28.383 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: 3 ===================================== Write number: 420 Temperature: 0.644444 Total energy: -338.365531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.962838 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -103.476 Base-Backbone interact. energy: -1.644 local terms energy: -88.193337 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 0.688889 Total energy: -347.070862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.070862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471115 (E_RNA) where: Base-Base interactions energy: -259.978 where: short stacking energy: -98.121 Base-Backbone interact. energy: -1.656 local terms energy: -88.820352 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 0.733333 Total energy: -343.287192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.287192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.652918 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -95.817 Base-Backbone interact. energy: -1.600 local terms energy: -91.271798 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.366 (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: 10 ===================================== Write number: 420 Temperature: 0.777778 Total energy: -336.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990643 (E_RNA) where: Base-Base interactions energy: -247.984 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.375 local terms energy: -95.091929 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 0.822222 Total energy: -311.782963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.842478 (E_RNA) where: Base-Base interactions energy: -224.232 where: short stacking energy: -80.675 Base-Backbone interact. energy: -1.012 local terms energy: -86.597981 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -12.125 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 0.866667 Total energy: -287.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.594381 (E_RNA) where: Base-Base interactions energy: -207.288 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.383 local terms energy: -84.923544 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 5.211 (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: 5 ===================================== Write number: 420 Temperature: 0.911111 Total energy: -287.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.133875 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.796 local terms energy: -97.745288 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 9.872 (S_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: 420 Temperature: 0.955556 Total energy: -297.283158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.811945 (E_RNA) where: Base-Base interactions energy: -211.141 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.201 local terms energy: -93.470173 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -22.498 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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -276.791165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.761734 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -73.018 Base-Backbone interact. energy: 0.534 local terms energy: -87.429353 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 6.971 (S_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: 421 Temperature: 0.600000 Total energy: -388.707622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761120 (E_RNA) where: Base-Base interactions energy: -276.991 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.000 local terms energy: -111.769701 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -30.647 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: 4 ===================================== Write number: 421 Temperature: 0.644444 Total energy: -347.667032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.667032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.135689 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -87.376 Base-Backbone interact. energy: -1.758 local terms energy: -97.240102 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 0.688889 Total energy: -333.715257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.715257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.916090 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -101.577 Base-Backbone interact. energy: -0.403 local terms energy: -87.271148 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 1.201 (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: 10 ===================================== Write number: 421 Temperature: 0.733333 Total energy: -346.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.905086 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.489 local terms energy: -104.990907 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 0.777778 Total energy: -338.879232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.879232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.910627 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -94.463 Base-Backbone interact. energy: -2.103 local terms energy: -86.409203 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 0.822222 Total energy: -310.944926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.944926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720836 (E_RNA) where: Base-Base interactions energy: -224.015 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.411 local terms energy: -87.294582 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -11.665 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 0.866667 Total energy: -287.818729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.818729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.086072 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.580 local terms energy: -84.518612 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 6.267 (S_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: 421 Temperature: 0.911111 Total energy: -314.970091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.461058 (E_RNA) where: Base-Base interactions energy: -226.815 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.413 local terms energy: -96.233062 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 8.491 (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: 5 ===================================== Write number: 421 Temperature: 0.955556 Total energy: -283.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.125524 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -83.650 Base-Backbone interact. energy: -0.300 local terms energy: -93.863341 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 7.657 (S_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: 421 Temperature: 1.000000 Total energy: -262.609548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.609548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.808161 (E_RNA) where: Base-Base interactions energy: -177.068 where: short stacking energy: -73.111 Base-Backbone interact. energy: -1.379 local terms energy: -91.361925 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.600000 Total energy: -391.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.991107 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.001 local terms energy: -115.770041 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -29.632 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: 4 ===================================== Write number: 422 Temperature: 0.644444 Total energy: -347.180433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635882 (E_RNA) where: Base-Base interactions energy: -255.783 where: short stacking energy: -94.159 Base-Backbone interact. energy: -1.294 local terms energy: -92.830672 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 0.688889 Total energy: -345.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.892937 (E_RNA) where: Base-Base interactions energy: -245.945 where: short stacking energy: -109.149 Base-Backbone interact. energy: -0.651 local terms energy: -106.297634 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 7.840 (S_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: 0.733333 Total energy: -332.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.253205 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -100.425 Base-Backbone interact. energy: -1.514 local terms energy: -89.157997 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.976 (S_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: 0.777778 Total energy: -322.438175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.438175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.515282 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.799 local terms energy: -90.884779 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -13.856 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: 2 ===================================== Write number: 422 Temperature: 0.822222 Total energy: -336.633648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.633648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658291 (E_RNA) where: Base-Base interactions energy: -245.531 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.620 local terms energy: -91.204152 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 0.866667 Total energy: -317.168606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.168606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.478627 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.290 local terms energy: -100.971947 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -25.317 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 0.911111 Total energy: -288.799300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.799300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.314393 (E_RNA) where: Base-Base interactions energy: -207.388 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.382 local terms energy: -86.544394 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -20.126 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 0.955556 Total energy: -273.155853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.155853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427901 (E_RNA) where: Base-Base interactions energy: -196.783 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.046 local terms energy: -88.598371 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 12.272 (S_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: 422 Temperature: 1.000000 Total energy: -257.326066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.326066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.303845 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.333 local terms energy: -79.021942 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.600000 Total energy: -388.287906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.287906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.334464 (E_RNA) where: Base-Base interactions energy: -274.362 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.042 local terms energy: -113.930770 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.493 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: 10 ===================================== Write number: 423 Temperature: 0.644444 Total energy: -352.008778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.008778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118430 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.477 local terms energy: -105.932239 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 7.110 (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: 4 ===================================== Write number: 423 Temperature: 0.688889 Total energy: -347.702131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.702131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.120186 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -95.763 Base-Backbone interact. energy: -2.604 local terms energy: -93.252140 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 0.733333 Total energy: -325.300533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.300533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.342289 (E_RNA) where: Base-Base interactions energy: -233.493 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.584 local terms energy: -91.265166 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -14.981 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: 3 ===================================== Write number: 423 Temperature: 0.777778 Total energy: -327.557112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.557112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.787887 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -93.892 Base-Backbone interact. energy: -1.104 local terms energy: -94.453522 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 1.231 (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: 2 ===================================== Write number: 423 Temperature: 0.822222 Total energy: -329.636285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.636285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114740 (E_RNA) where: Base-Base interactions energy: -246.683 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.625 local terms energy: -83.084902 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 0.866667 Total energy: -306.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.912115 (E_RNA) where: Base-Base interactions energy: -217.505 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.258 local terms energy: -95.148911 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 6.719 (S_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: 0.911111 Total energy: -288.370998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.370998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.384878 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.298 local terms energy: -97.285436 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 10.014 (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: 6 ===================================== Write number: 423 Temperature: 0.955556 Total energy: -278.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981305 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -77.959 Base-Backbone interact. energy: 0.368 local terms energy: -87.226152 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 5.517 (S_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: 423 Temperature: 1.000000 Total energy: -247.095972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.095972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.769071 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -62.940 Base-Backbone interact. energy: -1.116 local terms energy: -79.687269 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.600000 Total energy: -388.082601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.082601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.113466 (E_RNA) where: Base-Base interactions energy: -278.226 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.001 local terms energy: -109.887126 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -29.218 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: 424 Temperature: 0.644444 Total energy: -344.566897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.566897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.450686 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.395 local terms energy: -108.877755 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 7.884 (S_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: 424 Temperature: 0.688889 Total energy: -346.581048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.581048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029378 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -98.262 Base-Backbone interact. energy: -2.032 local terms energy: -87.763948 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 0.733333 Total energy: -326.389687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.406320 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.500 local terms energy: -89.399524 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -15.475 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: 2 ===================================== Write number: 424 Temperature: 0.777778 Total energy: -331.582982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.582982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.835342 (E_RNA) where: Base-Base interactions energy: -244.711 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.928 local terms energy: -86.669077 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 0.822222 Total energy: -325.449141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.449141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.286055 (E_RNA) where: Base-Base interactions energy: -236.343 where: short stacking energy: -98.827 Base-Backbone interact. energy: 0.116 local terms energy: -90.059273 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.837 (S_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: 424 Temperature: 0.866667 Total energy: -301.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.931482 (E_RNA) where: Base-Base interactions energy: -206.531 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.222 local terms energy: -101.178333 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -22.361 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: 5 ===================================== Write number: 424 Temperature: 0.911111 Total energy: -287.920295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.920295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.720608 (E_RNA) where: Base-Base interactions energy: -208.482 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.385 local terms energy: -89.853517 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -20.912 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 0.955556 Total energy: -287.432038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.432038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.883780 (E_RNA) where: Base-Base interactions energy: -202.923 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.404 local terms energy: -89.557141 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.175 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -253.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.477262 (E_RNA) where: Base-Base interactions energy: -181.497 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.402 local terms energy: -78.391976 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.600000 Total energy: -388.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.243040 (E_RNA) where: Base-Base interactions energy: -274.408 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.053 local terms energy: -113.781912 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -30.855 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: 4 ===================================== Write number: 425 Temperature: 0.644444 Total energy: -346.494207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.494207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.836499 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -92.890 Base-Backbone interact. energy: -1.839 local terms energy: -90.349063 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 0.688889 Total energy: -345.752330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.752330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.914542 (E_RNA) where: Base-Base interactions energy: -244.945 where: short stacking energy: -107.167 Base-Backbone interact. energy: -0.092 local terms energy: -107.126547 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 0.733333 Total energy: -339.575282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.575282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.614618 (E_RNA) where: Base-Base interactions energy: -250.242 where: short stacking energy: -90.083 Base-Backbone interact. energy: 0.978 local terms energy: -90.617979 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 0.777778 Total energy: -317.171849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.606039 (E_RNA) where: Base-Base interactions energy: -229.730 where: short stacking energy: -94.027 Base-Backbone interact. energy: -1.369 local terms energy: -86.507232 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -15.903 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: 3 ===================================== Write number: 425 Temperature: 0.822222 Total energy: -328.422076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.422076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.224155 (E_RNA) where: Base-Base interactions energy: -239.236 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.645 local terms energy: -89.342799 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -21.927 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 0.866667 Total energy: -299.908525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.908525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.157573 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -80.415 Base-Backbone interact. energy: -0.641 local terms energy: -91.946585 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -21.154 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 0.911111 Total energy: -280.415936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.415936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.481737 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -91.120 Base-Backbone interact. energy: 0.454 local terms energy: -84.083920 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 0.955556 Total energy: -284.589052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.694910 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.007 local terms energy: -89.492424 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -21.683 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -277.518949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.482052 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.949 local terms energy: -78.694711 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.600000 Total energy: -394.871881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.871881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.879712 (E_RNA) where: Base-Base interactions energy: -278.488 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.044 local terms energy: -116.348183 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -30.692 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: 4 ===================================== Write number: 426 Temperature: 0.644444 Total energy: -346.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.593099 (E_RNA) where: Base-Base interactions energy: -260.915 where: short stacking energy: -91.583 Base-Backbone interact. energy: -1.916 local terms energy: -87.526762 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 0.688889 Total energy: -341.760900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.760900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.800788 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -91.238 Base-Backbone interact. energy: -1.053 local terms energy: -89.386622 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -14.836 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: 10 ===================================== Write number: 426 Temperature: 0.733333 Total energy: -337.789048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.343477 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.796 local terms energy: -98.230030 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -23.972 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 0.777778 Total energy: -326.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.247708 (E_RNA) where: Base-Base interactions energy: -240.813 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.984 local terms energy: -85.450446 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -20.515 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 0.822222 Total energy: -311.334394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.334394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.417272 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -92.043 Base-Backbone interact. energy: 0.016 local terms energy: -83.700188 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -13.103 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 0.866667 Total energy: -290.721205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.563264 (E_RNA) where: Base-Base interactions energy: -212.150 where: short stacking energy: -86.431 Base-Backbone interact. energy: -1.028 local terms energy: -83.978857 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 0.911111 Total energy: -309.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.553473 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -85.039 Base-Backbone interact. energy: 1.231 local terms energy: -103.748124 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 6.626 (S_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: 426 Temperature: 0.955556 Total energy: -273.515650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.515650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.123765 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.638 local terms energy: -87.509169 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -286.326369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.326369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.092593 (E_RNA) where: Base-Base interactions energy: -200.347 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.331 local terms energy: -94.414467 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 8.766 (S_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: 427 Temperature: 0.600000 Total energy: -389.082920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.222035 (E_RNA) where: Base-Base interactions energy: -272.545 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.826 local terms energy: -115.851658 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.630 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: 427 Temperature: 0.644444 Total energy: -345.256568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.256568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.303977 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.998 local terms energy: -93.312367 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 0.688889 Total energy: -348.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472092 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -94.429 Base-Backbone interact. energy: -1.563 local terms energy: -87.892627 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 0.733333 Total energy: -333.005788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439880 (E_RNA) where: Base-Base interactions energy: -238.548 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.012 local terms energy: -101.880052 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 7.434 (S_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: 427 Temperature: 0.777778 Total energy: -334.714017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.714017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.530368 (E_RNA) where: Base-Base interactions energy: -240.517 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.774 local terms energy: -94.239500 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -19.255 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 0.822222 Total energy: -304.735103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.735103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.804632 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -82.636 Base-Backbone interact. energy: 0.745 local terms energy: -88.234506 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -12.542 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: 6 ===================================== Write number: 427 Temperature: 0.866667 Total energy: -297.724797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.724797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.500936 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.320 local terms energy: -86.109751 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 5.776 (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: 7 ===================================== Write number: 427 Temperature: 0.911111 Total energy: -303.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.570512 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.407 local terms energy: -99.506679 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 6.674 (S_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: 427 Temperature: 0.955556 Total energy: -286.718567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.718567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.360452 (E_RNA) where: Base-Base interactions energy: -202.104 where: short stacking energy: -71.805 Base-Backbone interact. energy: -1.169 local terms energy: -88.087482 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 4.642 (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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -281.600490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.600490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.344513 (E_RNA) where: Base-Base interactions energy: -199.144 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.349 local terms energy: -88.851777 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 6.744 (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: 8 ===================================== Write number: 428 Temperature: 0.600000 Total energy: -386.829212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.829212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.498900 (E_RNA) where: Base-Base interactions energy: -273.327 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.630 local terms energy: -113.541431 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.670 (S_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: 0.644444 Total energy: -348.364173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.364173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.404387 (E_RNA) where: Base-Base interactions energy: -253.961 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.701 local terms energy: -93.741755 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -15.054 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 0.688889 Total energy: -342.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754178 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.244 local terms energy: -104.064273 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 7.354 (S_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: 428 Temperature: 0.733333 Total energy: -334.348018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.764214 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -92.420 Base-Backbone interact. energy: -1.598 local terms energy: -85.321342 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 0.777778 Total energy: -329.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366853 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.506 local terms energy: -92.795040 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 0.822222 Total energy: -310.464030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.464030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964945 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.648 local terms energy: -83.792957 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -15.286 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 0.866667 Total energy: -304.746881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.746881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.797849 (E_RNA) where: Base-Base interactions energy: -220.884 where: short stacking energy: -96.425 Base-Backbone interact. energy: 0.661 local terms energy: -90.839277 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 0.911111 Total energy: -302.357161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.357161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.630436 (E_RNA) where: Base-Base interactions energy: -213.530 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.296 local terms energy: -94.804326 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 6.273 (S_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: 428 Temperature: 0.955556 Total energy: -282.132695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.132695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.064285 (E_RNA) where: Base-Base interactions energy: -194.834 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.212 local terms energy: -92.018034 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 4.932 (S_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: 428 Temperature: 1.000000 Total energy: -288.180573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.180573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.378998 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.171 local terms energy: -92.672165 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 9.198 (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: 8 ===================================== Write number: 429 Temperature: 0.600000 Total energy: -386.002267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054120 (E_RNA) where: Base-Base interactions energy: -271.815 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.000 local terms energy: -114.238797 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -30.832 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: 2 ===================================== Write number: 429 Temperature: 0.644444 Total energy: -346.594940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.594940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.827549 (E_RNA) where: Base-Base interactions energy: -249.336 where: short stacking energy: -87.795 Base-Backbone interact. energy: -1.594 local terms energy: -95.897191 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -15.729 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 0.688889 Total energy: -334.642372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.642372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.814898 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.035 local terms energy: -105.588321 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -21.737 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: 4, replica: 4 ===================================== Write number: 429 Temperature: 0.733333 Total energy: -346.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.462159 (E_RNA) where: Base-Base interactions energy: -256.537 where: short stacking energy: -89.665 Base-Backbone interact. energy: -1.731 local terms energy: -89.446453 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 0.777778 Total energy: -333.037820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.037820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.964269 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -95.714 Base-Backbone interact. energy: -1.243 local terms energy: -94.139304 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 0.822222 Total energy: -317.240067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.682013 (E_RNA) where: Base-Base interactions energy: -230.451 where: short stacking energy: -101.622 Base-Backbone interact. energy: -0.779 local terms energy: -92.452720 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -21.027 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 0.866667 Total energy: -312.144673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.144673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440414 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.520 local terms energy: -88.088517 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -11.808 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: 6 ===================================== Write number: 429 Temperature: 0.911111 Total energy: -290.639842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088608 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -87.222 Base-Backbone interact. energy: -0.361 local terms energy: -84.830266 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 0.955556 Total energy: -274.420451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.420451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525355 (E_RNA) where: Base-Base interactions energy: -192.518 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.606 local terms energy: -89.401169 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 8.105 (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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -290.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.374825 (E_RNA) where: Base-Base interactions energy: -208.178 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.052 local terms energy: -91.145223 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 9.204 (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: 8 ===================================== Write number: 430 Temperature: 0.600000 Total energy: -386.675610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814165 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.001 local terms energy: -115.996699 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -31.829 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: 430 Temperature: 0.644444 Total energy: -354.827762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.827762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.851735 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -91.800 Base-Backbone interact. energy: -2.229 local terms energy: -96.992033 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -16.986 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: 4 ===================================== Write number: 430 Temperature: 0.688889 Total energy: -353.006831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.006831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.302116 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -91.124 Base-Backbone interact. energy: -1.603 local terms energy: -94.245600 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 0.733333 Total energy: -337.489893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.489893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.209536 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.010 local terms energy: -104.108712 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -20.568 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 0.777778 Total energy: -324.780512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.780512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.587276 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.936 local terms energy: -91.013520 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 0.822222 Total energy: -311.945478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.945478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.734590 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -95.517 Base-Backbone interact. energy: -1.018 local terms energy: -100.330678 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 5.789 (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: 430 Temperature: 0.866667 Total energy: -299.786818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.155626 (E_RNA) where: Base-Base interactions energy: -217.905 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.345 local terms energy: -81.906223 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -15.121 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: 6 ===================================== Write number: 430 Temperature: 0.911111 Total energy: -293.177980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.177980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.783458 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -85.631 Base-Backbone interact. energy: 0.612 local terms energy: -91.878891 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 5.605 (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: 5 ===================================== Write number: 430 Temperature: 0.955556 Total energy: -302.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.718407 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.034 local terms energy: -99.160558 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 8.029 (S_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: 430 Temperature: 1.000000 Total energy: -275.465716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.465716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.135896 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.214 local terms energy: -81.953981 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 9.670 (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: 8 ===================================== Write number: 431 Temperature: 0.600000 Total energy: -380.137938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.137938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.179478 (E_RNA) where: Base-Base interactions energy: -270.083 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.000 local terms energy: -110.095613 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -30.173 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: 431 Temperature: 0.644444 Total energy: -344.773438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.842602 (E_RNA) where: Base-Base interactions energy: -250.124 where: short stacking energy: -89.299 Base-Backbone interact. energy: -1.959 local terms energy: -92.759496 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -17.325 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: 4 ===================================== Write number: 431 Temperature: 0.688889 Total energy: -348.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.651772 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -95.829 Base-Backbone interact. energy: -2.021 local terms energy: -87.751482 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 0.733333 Total energy: -334.039488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.039488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768629 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.006 local terms energy: -99.322368 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 6.729 (S_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: 431 Temperature: 0.777778 Total energy: -328.555532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.555532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.143001 (E_RNA) where: Base-Base interactions energy: -241.381 where: short stacking energy: -96.662 Base-Backbone interact. energy: -0.391 local terms energy: -87.444816 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 0.822222 Total energy: -307.815033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.815033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.132499 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -90.813 Base-Backbone interact. energy: -1.059 local terms energy: -81.759876 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -13.058 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 0.866667 Total energy: -322.761318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530550 (E_RNA) where: Base-Base interactions energy: -226.049 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.216 local terms energy: -103.265839 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 6.769 (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: 5 ===================================== Write number: 431 Temperature: 0.911111 Total energy: -286.784055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.784055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.459347 (E_RNA) where: Base-Base interactions energy: -202.370 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.247 local terms energy: -95.842259 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 11.675 (S_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: 431 Temperature: 0.955556 Total energy: -279.261721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.963049 (E_RNA) where: Base-Base interactions energy: -198.464 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.247 local terms energy: -86.251925 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -16.937 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -263.450194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.450194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.613927 (E_RNA) where: Base-Base interactions energy: -188.095 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.164 local terms energy: -84.355384 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 9.164 (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: 8 ===================================== Write number: 432 Temperature: 0.600000 Total energy: -386.257093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.292414 (E_RNA) where: Base-Base interactions energy: -273.347 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.173 local terms energy: -112.772524 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.987 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: 432 Temperature: 0.644444 Total energy: -345.720363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.754564 (E_RNA) where: Base-Base interactions energy: -256.053 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.056 local terms energy: -89.645586 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -16.165 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: 4 ===================================== Write number: 432 Temperature: 0.688889 Total energy: -351.902373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.902373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582650 (E_RNA) where: Base-Base interactions energy: -260.698 where: short stacking energy: -94.676 Base-Backbone interact. energy: -1.583 local terms energy: -91.578324 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 0.733333 Total energy: -337.245194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.245194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.913843 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.575 local terms energy: -102.173558 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 0.777778 Total energy: -332.798255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.115087 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -98.895 Base-Backbone interact. energy: -1.112 local terms energy: -91.838549 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 0.822222 Total energy: -313.575273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.575273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.970711 (E_RNA) where: Base-Base interactions energy: -214.848 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.499 local terms energy: -98.623432 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -19.564 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 0.866667 Total energy: -313.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.926695 (E_RNA) where: Base-Base interactions energy: -221.477 where: short stacking energy: -87.981 Base-Backbone interact. energy: -0.432 local terms energy: -97.017312 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 5.873 (S_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: 432 Temperature: 0.911111 Total energy: -292.439596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.439596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.916169 (E_RNA) where: Base-Base interactions energy: -206.949 where: short stacking energy: -89.450 Base-Backbone interact. energy: -0.046 local terms energy: -92.921806 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -24.664 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 0.955556 Total energy: -264.713451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.713451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.561281 (E_RNA) where: Base-Base interactions energy: -179.387 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.044 local terms energy: -91.130420 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 5.848 (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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -283.944098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.755794 (E_RNA) where: Base-Base interactions energy: -205.893 where: short stacking energy: -88.909 Base-Backbone interact. energy: 0.357 local terms energy: -84.219473 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -17.878 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: 8 ===================================== Write number: 433 Temperature: 0.600000 Total energy: -391.074670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.150924 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.602 local terms energy: -118.801237 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -30.836 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: 4 ===================================== Write number: 433 Temperature: 0.644444 Total energy: -354.655150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.655150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062941 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -94.112 Base-Backbone interact. energy: -1.205 local terms energy: -94.181302 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 0.688889 Total energy: -347.316166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.362076 (E_RNA) where: Base-Base interactions energy: -253.586 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.806 local terms energy: -92.969348 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -16.818 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: 10 ===================================== Write number: 433 Temperature: 0.733333 Total energy: -349.228953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.228953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677279 (E_RNA) where: Base-Base interactions energy: -246.562 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.549 local terms energy: -107.566621 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.424 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 0.777778 Total energy: -327.167442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.167442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.122787 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -91.374 Base-Backbone interact. energy: -2.033 local terms energy: -89.331289 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 0.822222 Total energy: -321.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888232 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.645 local terms energy: -93.076941 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -17.286 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: 7 ===================================== Write number: 433 Temperature: 0.866667 Total energy: -300.658209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.658209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.548983 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.520 local terms energy: -87.741220 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 5.891 (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: 1 ===================================== Write number: 433 Temperature: 0.911111 Total energy: -270.527898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.527898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.716996 (E_RNA) where: Base-Base interactions energy: -181.100 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.701 local terms energy: -93.916281 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 5.189 (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: 433 Temperature: 0.955556 Total energy: -270.068526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.068526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119332 (E_RNA) where: Base-Base interactions energy: -187.996 where: short stacking energy: -85.424 Base-Backbone interact. energy: -0.627 local terms energy: -90.497115 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 9.051 (S_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: 433 Temperature: 1.000000 Total energy: -258.992705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.992705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.324805 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -73.726 Base-Backbone interact. energy: -0.531 local terms energy: -80.131076 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 5.332 (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: 8 ===================================== Write number: 434 Temperature: 0.600000 Total energy: -388.148207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149682 (E_RNA) where: Base-Base interactions energy: -271.627 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.043 local terms energy: -116.480039 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.814 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: 4 ===================================== Write number: 434 Temperature: 0.644444 Total energy: -353.149951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.587576 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -93.255 Base-Backbone interact. energy: -1.963 local terms energy: -89.586573 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 0.688889 Total energy: -343.210403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.210403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044190 (E_RNA) where: Base-Base interactions energy: -243.845 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.111 local terms energy: -106.088232 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 6.834 (S_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: 434 Temperature: 0.733333 Total energy: -340.598696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.598696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.615333 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -95.120 Base-Backbone interact. energy: -1.163 local terms energy: -91.054818 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 0.777778 Total energy: -327.717081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.717081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.619527 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -100.350 Base-Backbone interact. energy: 1.861 local terms energy: -88.093200 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 0.822222 Total energy: -318.665578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115502 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -84.971 Base-Backbone interact. energy: -1.167 local terms energy: -89.539086 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -14.696 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 0.866667 Total energy: -300.518283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.074964 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.311 local terms energy: -87.008993 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 5.557 (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: 1 ===================================== Write number: 434 Temperature: 0.911111 Total energy: -267.286418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.286418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.381656 (E_RNA) where: Base-Base interactions energy: -184.216 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.156 local terms energy: -87.010220 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 4.095 (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: 5 ===================================== Write number: 434 Temperature: 0.955556 Total energy: -269.665323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.106277 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -86.267 Base-Backbone interact. energy: -1.201 local terms energy: -90.932604 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 8.441 (S_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: 434 Temperature: 1.000000 Total energy: -262.532551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.532551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.684718 (E_RNA) where: Base-Base interactions energy: -183.499 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.583 local terms energy: -84.602777 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 6.152 (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: 8 ===================================== Write number: 435 Temperature: 0.600000 Total energy: -387.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.384773 (E_RNA) where: Base-Base interactions energy: -273.326 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.123 local terms energy: -113.935815 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -32.531 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: 10 ===================================== Write number: 435 Temperature: 0.644444 Total energy: -349.202823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.268987 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.829 local terms energy: -103.574578 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 7.066 (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: 4 ===================================== Write number: 435 Temperature: 0.688889 Total energy: -348.242498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.242498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.851227 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -90.564 Base-Backbone interact. energy: -1.539 local terms energy: -90.114987 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 0.733333 Total energy: -336.246921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.246921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.454282 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -93.125 Base-Backbone interact. energy: -1.575 local terms energy: -94.160432 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -17.681 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: 3 ===================================== Write number: 435 Temperature: 0.777778 Total energy: -324.559542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.598516 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -91.446 Base-Backbone interact. energy: -1.848 local terms energy: -91.393970 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 1.039 (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: 7 ===================================== Write number: 435 Temperature: 0.822222 Total energy: -307.167476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.167476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.175281 (E_RNA) where: Base-Base interactions energy: -223.069 where: short stacking energy: -83.483 Base-Backbone interact. energy: 3.529 local terms energy: -95.674832 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 8.008 (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: 9 ===================================== Write number: 435 Temperature: 0.866667 Total energy: -314.572327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.572327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.678586 (E_RNA) where: Base-Base interactions energy: -224.727 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.442 local terms energy: -89.509950 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -14.446 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 0.911111 Total energy: -257.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100907 (E_RNA) where: Base-Base interactions energy: -182.777 where: short stacking energy: -90.762 Base-Backbone interact. energy: 0.186 local terms energy: -85.509891 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 10.711 (S_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: 435 Temperature: 0.955556 Total energy: -264.892880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.892880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133245 (E_RNA) where: Base-Base interactions energy: -181.814 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.567 local terms energy: -87.752527 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 5.240 (S_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: 435 Temperature: 1.000000 Total energy: -270.516963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.516963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.591200 (E_RNA) where: Base-Base interactions energy: -193.920 where: short stacking energy: -85.508 Base-Backbone interact. energy: 1.400 local terms energy: -84.070826 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 6.074 (S_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: 436 Temperature: 0.600000 Total energy: -392.214264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.264968 (E_RNA) where: Base-Base interactions energy: -277.314 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.042 local terms energy: -114.908408 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -30.653 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: 10 ===================================== Write number: 436 Temperature: 0.644444 Total energy: -352.754298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.732540 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.731 local terms energy: -102.101121 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 6.978 (S_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: 436 Temperature: 0.688889 Total energy: -351.794018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.794018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.167434 (E_RNA) where: Base-Base interactions energy: -261.220 where: short stacking energy: -91.522 Base-Backbone interact. energy: -1.620 local terms energy: -90.166649 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 0.733333 Total energy: -332.012872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.012872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.073392 (E_RNA) where: Base-Base interactions energy: -241.755 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.083 local terms energy: -90.235662 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -15.659 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: 3 ===================================== Write number: 436 Temperature: 0.777778 Total energy: -324.584884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.584884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.576972 (E_RNA) where: Base-Base interactions energy: -235.296 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.634 local terms energy: -89.646264 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.992 (S_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: 436 Temperature: 0.822222 Total energy: -310.056810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.056810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.680046 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.309 local terms energy: -94.131983 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -21.116 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 0.866667 Total energy: -311.225799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.466275 (E_RNA) where: Base-Base interactions energy: -223.127 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.572 local terms energy: -87.767076 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -17.158 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 0.911111 Total energy: -263.110654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.110654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.372568 (E_RNA) where: Base-Base interactions energy: -186.789 where: short stacking energy: -89.637 Base-Backbone interact. energy: -0.245 local terms energy: -84.338306 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 8.262 (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: 6 ===================================== Write number: 436 Temperature: 0.955556 Total energy: -271.633125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.633125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.973115 (E_RNA) where: Base-Base interactions energy: -189.015 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.503 local terms energy: -88.455045 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 6.340 (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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -263.671669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.671669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.772986 (E_RNA) where: Base-Base interactions energy: -185.473 where: short stacking energy: -73.235 Base-Backbone interact. energy: -1.013 local terms energy: -81.287439 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 4.101 (S_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: 437 Temperature: 0.600000 Total energy: -398.967676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.967676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.975634 (E_RNA) where: Base-Base interactions energy: -280.215 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.001 local terms energy: -118.760479 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -33.787 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: 4 ===================================== Write number: 437 Temperature: 0.644444 Total energy: -350.867070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.867070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258236 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.450 local terms energy: -91.805449 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 0.688889 Total energy: -345.023365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.023365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574776 (E_RNA) where: Base-Base interactions energy: -248.695 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.139 local terms energy: -102.740666 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 6.551 (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: 3 ===================================== Write number: 437 Temperature: 0.733333 Total energy: -339.022281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.658791 (E_RNA) where: Base-Base interactions energy: -242.011 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.789 local terms energy: -96.859266 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.637 (S_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: 437 Temperature: 0.777778 Total energy: -334.485671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.485671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894384 (E_RNA) where: Base-Base interactions energy: -245.299 where: short stacking energy: -91.875 Base-Backbone interact. energy: 0.062 local terms energy: -89.657422 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.696 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: 437 Temperature: 0.822222 Total energy: -325.800550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.800550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.232571 (E_RNA) where: Base-Base interactions energy: -230.163 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.862 local terms energy: -95.207591 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -16.898 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: 7, replica: 7 ===================================== Write number: 437 Temperature: 0.866667 Total energy: -303.626757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.399966 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.277 local terms energy: -91.876819 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 6.773 (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: 6 ===================================== Write number: 437 Temperature: 0.911111 Total energy: -276.599207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.599207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.570345 (E_RNA) where: Base-Base interactions energy: -191.433 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.345 local terms energy: -90.791965 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 5.971 (S_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: 437 Temperature: 0.955556 Total energy: -262.017527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.017527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.234594 (E_RNA) where: Base-Base interactions energy: -188.728 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.211 local terms energy: -83.295573 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -18.968 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -255.831887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.831887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.918846 (E_RNA) where: Base-Base interactions energy: -176.529 where: short stacking energy: -79.637 Base-Backbone interact. energy: -0.522 local terms energy: -82.867977 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 4.087 (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: 8 ===================================== Write number: 438 Temperature: 0.600000 Total energy: -388.820867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.931430 (E_RNA) where: Base-Base interactions energy: -273.807 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.002 local terms energy: -115.122386 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.776 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: 4 ===================================== Write number: 438 Temperature: 0.644444 Total energy: -354.662189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.937636 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -91.306 Base-Backbone interact. energy: -1.985 local terms energy: -95.416634 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 0.688889 Total energy: -342.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.960294 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -99.335 Base-Backbone interact. energy: 0.174 local terms energy: -98.910862 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.305 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 0.733333 Total energy: -348.877871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.877871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.734726 (E_RNA) where: Base-Base interactions energy: -249.048 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.168 local terms energy: -104.716960 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 0.777778 Total energy: -340.751830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.857814 (E_RNA) where: Base-Base interactions energy: -248.718 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.859 local terms energy: -91.280663 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -15.384 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: 438 Temperature: 0.822222 Total energy: -314.694963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.903373 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.426 local terms energy: -89.251779 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 0.866667 Total energy: -308.975596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.975596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.319076 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -98.131 Base-Backbone interact. energy: 1.000 local terms energy: -91.059137 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 5.343 (S_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: 438 Temperature: 0.911111 Total energy: -266.438398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.438398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.001095 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.746 local terms energy: -83.669699 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 0.955556 Total energy: -268.419305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.419305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.457187 (E_RNA) where: Base-Base interactions energy: -189.249 where: short stacking energy: -82.437 Base-Backbone interact. energy: -0.011 local terms energy: -84.197086 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 5.038 (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: 438 Temperature: 1.000000 Total energy: -252.638037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.752977 (E_RNA) where: Base-Base interactions energy: -173.809 where: short stacking energy: -83.897 Base-Backbone interact. energy: 0.355 local terms energy: -89.298303 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 10.115 (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: 8 ===================================== Write number: 439 Temperature: 0.600000 Total energy: -392.135409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.135409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.193499 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.003 local terms energy: -117.202030 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.644444 Total energy: -344.525799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.525799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.160582 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.599 local terms energy: -91.962484 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.635 (S_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: 0.688889 Total energy: -351.591499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.591499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969263 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -97.004 Base-Backbone interact. energy: -2.044 local terms energy: -90.815861 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 0.733333 Total energy: -348.494050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.494050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.008223 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.175 local terms energy: -101.815017 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -23.446 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 0.777778 Total energy: -337.178323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.178323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.178323 (E_RNA) where: Base-Base interactions energy: -249.062 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.781 local terms energy: -87.335746 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -15.317 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 0.822222 Total energy: -313.964845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.964845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.535983 (E_RNA) where: Base-Base interactions energy: -225.574 where: short stacking energy: -92.766 Base-Backbone interact. energy: -0.341 local terms energy: -92.621570 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 4.571 (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: 439 Temperature: 0.866667 Total energy: -304.309506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.309506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.484485 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -81.164 Base-Backbone interact. energy: -1.013 local terms energy: -82.094537 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -13.652 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 0.911111 Total energy: -269.491562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.491562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.263240 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.575 local terms energy: -88.883917 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 3.772 (S_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: 439 Temperature: 0.955556 Total energy: -265.818179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.818179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.816682 (E_RNA) where: Base-Base interactions energy: -194.359 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.276 local terms energy: -76.841804 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -253.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.972384 (E_RNA) where: Base-Base interactions energy: -171.171 where: short stacking energy: -90.811 Base-Backbone interact. energy: 0.460 local terms energy: -90.261454 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -21.519 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: 8 ===================================== Write number: 440 Temperature: 0.600000 Total energy: -389.899968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.899968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384405 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.239 local terms energy: -119.601049 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -32.696 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.644444 Total energy: -339.905252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.905252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.403663 (E_RNA) where: Base-Base interactions energy: -247.744 where: short stacking energy: -102.347 Base-Backbone interact. energy: 3.364 local terms energy: -96.023408 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -21.191 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 0.688889 Total energy: -349.808625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.808625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.811122 (E_RNA) where: Base-Base interactions energy: -248.064 where: short stacking energy: -108.954 Base-Backbone interact. energy: 0.766 local terms energy: -109.513267 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 7.002 (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: 4 ===================================== Write number: 440 Temperature: 0.733333 Total energy: -347.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.669356 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -90.833 Base-Backbone interact. energy: -2.489 local terms energy: -89.130236 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 0.777778 Total energy: -337.284301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284301 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.781 local terms energy: -87.252415 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -15.533 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: 440 Temperature: 0.822222 Total energy: -316.854554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.854554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.717289 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -93.931 Base-Backbone interact. energy: 2.964 local terms energy: -99.028884 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 5.863 (S_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: 440 Temperature: 0.866667 Total energy: -313.155201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.155201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.266877 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -80.543 Base-Backbone interact. energy: 0.692 local terms energy: -89.423923 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.036 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: 1 ===================================== Write number: 440 Temperature: 0.911111 Total energy: -260.200542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.200542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097424 (E_RNA) where: Base-Base interactions energy: -184.476 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.799 local terms energy: -81.557340 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 5.897 (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: 5 ===================================== Write number: 440 Temperature: 0.955556 Total energy: -269.233244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.405239 (E_RNA) where: Base-Base interactions energy: -189.622 where: short stacking energy: -82.636 Base-Backbone interact. energy: 0.356 local terms energy: -88.139465 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 8.172 (S_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: 440 Temperature: 1.000000 Total energy: -251.152439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.152439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.845122 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.858 local terms energy: -81.081650 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 5.693 (S_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: 441 Temperature: 0.600000 Total energy: -388.541588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.556184 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.042 local terms energy: -115.593207 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -32.521 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: 10 ===================================== Write number: 441 Temperature: 0.644444 Total energy: -352.892819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.892819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611662 (E_RNA) where: Base-Base interactions energy: -245.523 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.509 local terms energy: -113.882425 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 0.688889 Total energy: -343.444170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.183192 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -99.949 Base-Backbone interact. energy: 0.231 local terms energy: -97.604218 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.739 (S_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: 441 Temperature: 0.733333 Total energy: -337.762129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.762129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365000 (E_RNA) where: Base-Base interactions energy: -244.246 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.945 local terms energy: -93.562949 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.603 (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: 2 ===================================== Write number: 441 Temperature: 0.777778 Total energy: -332.936917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.936917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.949354 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -89.023 Base-Backbone interact. energy: -1.432 local terms energy: -90.036541 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -14.420 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: 9 ===================================== Write number: 441 Temperature: 0.822222 Total energy: -304.569571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.569571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.667217 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.717 local terms energy: -90.061104 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -15.183 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: 7 ===================================== Write number: 441 Temperature: 0.866667 Total energy: -309.294650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.297971 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.796 local terms energy: -97.089092 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -20.846 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 0.911111 Total energy: -273.091979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.091979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.768248 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.319 local terms energy: -91.166175 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 7.676 (S_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: 441 Temperature: 0.955556 Total energy: -273.364818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.364818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.030851 (E_RNA) where: Base-Base interactions energy: -193.072 where: short stacking energy: -77.940 Base-Backbone interact. energy: 0.267 local terms energy: -86.412134 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -231.215869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.215869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.767762 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.677 local terms energy: -83.650946 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 10.552 (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: 8 ===================================== Write number: 442 Temperature: 0.600000 Total energy: -388.892675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.171592 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.001 local terms energy: -110.680625 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -30.064 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: 10 ===================================== Write number: 442 Temperature: 0.644444 Total energy: -355.618530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.618530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.717137 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.097 local terms energy: -107.798988 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 6.099 (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: 4 ===================================== Write number: 442 Temperature: 0.688889 Total energy: -336.626872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.626872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.514157 (E_RNA) where: Base-Base interactions energy: -239.561 where: short stacking energy: -92.478 Base-Backbone interact. energy: -1.679 local terms energy: -96.525377 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 0.733333 Total energy: -326.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.354612 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.940 local terms energy: -88.573295 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -20.834 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: 2 ===================================== Write number: 442 Temperature: 0.777778 Total energy: -322.243825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.617295 (E_RNA) where: Base-Base interactions energy: -244.514 where: short stacking energy: -90.507 Base-Backbone interact. energy: -0.628 local terms energy: -77.475313 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -13.688 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 0.822222 Total energy: -309.864634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.864634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.161508 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -82.813 Base-Backbone interact. energy: -1.010 local terms energy: -85.608366 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -14.649 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 0.866667 Total energy: -306.300302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.932680 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.444 local terms energy: -98.024845 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -19.609 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 0.911111 Total energy: -265.946303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.389433 (E_RNA) where: Base-Base interactions energy: -180.871 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.384 local terms energy: -93.134021 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 8.443 (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: 6 ===================================== Write number: 442 Temperature: 0.955556 Total energy: -254.203921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.203921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.984497 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -72.527 Base-Backbone interact. energy: -0.210 local terms energy: -80.664795 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -271.079465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.079465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.324910 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.412 local terms energy: -86.306743 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.600000 Total energy: -392.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340302 (E_RNA) where: Base-Base interactions energy: -276.889 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.002 local terms energy: -115.449249 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -30.244 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: 10 ===================================== Write number: 443 Temperature: 0.644444 Total energy: -348.414553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.414553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849336 (E_RNA) where: Base-Base interactions energy: -243.869 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.242 local terms energy: -111.005538 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 0.688889 Total energy: -342.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.406847 (E_RNA) where: Base-Base interactions energy: -252.596 where: short stacking energy: -85.089 Base-Backbone interact. energy: -1.174 local terms energy: -88.636980 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -18.563 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: 2 ===================================== Write number: 443 Temperature: 0.733333 Total energy: -336.338552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.338552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.376181 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -90.480 Base-Backbone interact. energy: 0.004 local terms energy: -88.201050 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -13.537 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: 3 ===================================== Write number: 443 Temperature: 0.777778 Total energy: -324.082882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.082882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.330910 (E_RNA) where: Base-Base interactions energy: -237.692 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.611 local terms energy: -87.028170 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 1.248 (S_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: 443 Temperature: 0.822222 Total energy: -318.491363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.717013 (E_RNA) where: Base-Base interactions energy: -227.736 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.673 local terms energy: -90.308103 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -15.881 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: 7 ===================================== Write number: 443 Temperature: 0.866667 Total energy: -309.111885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.111885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.012733 (E_RNA) where: Base-Base interactions energy: -219.725 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.762 local terms energy: -95.525491 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 6.901 (S_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: 443 Temperature: 0.911111 Total energy: -268.839189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.839189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.347577 (E_RNA) where: Base-Base interactions energy: -184.854 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.510 local terms energy: -89.983288 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -19.807 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 0.955556 Total energy: -272.632828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.632828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.366393 (E_RNA) where: Base-Base interactions energy: -188.441 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.099 local terms energy: -90.023772 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -275.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.479876 (E_RNA) where: Base-Base interactions energy: -190.618 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.408 local terms energy: -90.128207 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.600000 Total energy: -392.760262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.760262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.961702 (E_RNA) where: Base-Base interactions energy: -276.073 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.002 local terms energy: -116.886769 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -32.042 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: 10 ===================================== Write number: 444 Temperature: 0.644444 Total energy: -341.744855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.744855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.713786 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -104.423 Base-Backbone interact. energy: -0.169 local terms energy: -103.212083 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 0.688889 Total energy: -338.182403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.182403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.340213 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -95.530 Base-Backbone interact. energy: -1.782 local terms energy: -89.961780 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -14.755 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: 4 ===================================== Write number: 444 Temperature: 0.733333 Total energy: -334.897508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.897508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.230203 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -91.806 Base-Backbone interact. energy: -1.321 local terms energy: -84.435106 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -18.133 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 0.777778 Total energy: -333.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.442129 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.473 local terms energy: -84.400878 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.879 (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: 444 Temperature: 0.822222 Total energy: -316.933764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.933764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.078961 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -84.714 Base-Backbone interact. energy: -1.200 local terms energy: -87.822025 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -12.980 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: 7 ===================================== Write number: 444 Temperature: 0.866667 Total energy: -307.677921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.677921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.980711 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.141 local terms energy: -90.616508 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -21.943 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: 5 ===================================== Write number: 444 Temperature: 0.911111 Total energy: -263.979383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.008370 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -87.244 Base-Backbone interact. energy: 0.504 local terms energy: -86.062068 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 8.029 (S_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: 444 Temperature: 0.955556 Total energy: -280.955828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.955828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.439845 (E_RNA) where: Base-Base interactions energy: -198.762 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.277 local terms energy: -87.075264 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -265.559174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.559174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.503485 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.867 local terms energy: -77.862462 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 4.944 (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: 8 ===================================== Write number: 445 Temperature: 0.600000 Total energy: -393.270939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344558 (E_RNA) where: Base-Base interactions energy: -276.497 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.002 local terms energy: -116.845771 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.465 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: 10 ===================================== Write number: 445 Temperature: 0.644444 Total energy: -347.580815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.580815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.113256 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.156 local terms energy: -107.279411 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 0.688889 Total energy: -342.707907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.707907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757763 (E_RNA) where: Base-Base interactions energy: -255.593 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.752 local terms energy: -86.412564 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -14.566 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: 3 ===================================== Write number: 445 Temperature: 0.733333 Total energy: -339.962092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.962092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330815 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -102.005 Base-Backbone interact. energy: -1.713 local terms energy: -92.991618 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 1.369 (S_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: 445 Temperature: 0.777778 Total energy: -337.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953146 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -90.610 Base-Backbone interact. energy: 0.120 local terms energy: -83.947228 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 0.822222 Total energy: -306.298671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.298671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.596242 (E_RNA) where: Base-Base interactions energy: -219.254 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.196 local terms energy: -94.146192 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 7.298 (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: 9 ===================================== Write number: 445 Temperature: 0.866667 Total energy: -304.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.912681 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.260 local terms energy: -83.052230 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -4.069 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 0.911111 Total energy: -275.803244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.803244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.706381 (E_RNA) where: Base-Base interactions energy: -197.450 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.460 local terms energy: -89.796885 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 11.903 (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: 1 ===================================== Write number: 445 Temperature: 0.955556 Total energy: -260.444903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.444903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616392 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -77.465 Base-Backbone interact. energy: -0.403 local terms energy: -84.360310 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -253.618063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.618063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.472299 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.420 local terms energy: -81.624733 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 7.854 (S_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: 446 Temperature: 0.600000 Total energy: -390.522079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.522079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.570297 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.002 local terms energy: -116.022710 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -32.448 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: 446 Temperature: 0.644444 Total energy: -352.371805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.371805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859289 (E_RNA) where: Base-Base interactions energy: -253.900 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.652 local terms energy: -104.425563 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 6.487 (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: 446 Temperature: 0.688889 Total energy: -345.650193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.650193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.662148 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.367 local terms energy: -95.786863 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -16.206 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: 3 ===================================== Write number: 446 Temperature: 0.733333 Total energy: -344.197505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.221706 (E_RNA) where: Base-Base interactions energy: -246.790 where: short stacking energy: -99.045 Base-Backbone interact. energy: 0.099 local terms energy: -98.531368 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 1.024 (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: 4 ===================================== Write number: 446 Temperature: 0.777778 Total energy: -342.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.258247 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.058 local terms energy: -90.152168 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 0.822222 Total energy: -311.983997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.983997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.983680 (E_RNA) where: Base-Base interactions energy: -219.375 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.411 local terms energy: -99.197546 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 7.000 (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: 9 ===================================== Write number: 446 Temperature: 0.866667 Total energy: -301.500544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.500544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.997540 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.736 local terms energy: -82.483777 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -16.455 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 0.911111 Total energy: -281.880332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.880332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.245528 (E_RNA) where: Base-Base interactions energy: -195.367 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.853 local terms energy: -95.024992 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 9.365 (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: 1 ===================================== Write number: 446 Temperature: 0.955556 Total energy: -278.162604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.162604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.224959 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.463 local terms energy: -88.571725 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -246.631093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.841148 (E_RNA) where: Base-Base interactions energy: -179.425 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.092 local terms energy: -75.323601 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 8.210 (S_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: 447 Temperature: 0.600000 Total energy: -388.438145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.783532 (E_RNA) where: Base-Base interactions energy: -275.932 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.001 local terms energy: -112.850773 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -32.591 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.644444 Total energy: -345.602728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.602728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.763137 (E_RNA) where: Base-Base interactions energy: -253.657 where: short stacking energy: -107.890 Base-Backbone interact. energy: -0.125 local terms energy: -99.116789 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 0.688889 Total energy: -346.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.473323 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -98.430 Base-Backbone interact. energy: -2.027 local terms energy: -95.444575 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -16.065 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: 4 ===================================== Write number: 447 Temperature: 0.733333 Total energy: -350.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653209 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -90.031 Base-Backbone interact. energy: -1.283 local terms energy: -98.658751 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 0.777778 Total energy: -336.715110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.715110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.653520 (E_RNA) where: Base-Base interactions energy: -239.116 where: short stacking energy: -98.589 Base-Backbone interact. energy: -1.316 local terms energy: -97.221264 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -21.159 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 0.822222 Total energy: -307.891593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.891593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.023711 (E_RNA) where: Base-Base interactions energy: -222.716 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.488 local terms energy: -84.819605 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -12.674 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: 7 ===================================== Write number: 447 Temperature: 0.866667 Total energy: -305.546515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.546515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.366715 (E_RNA) where: Base-Base interactions energy: -227.605 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.303 local terms energy: -83.458397 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 5.820 (S_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: 447 Temperature: 0.911111 Total energy: -271.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646609 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.430 local terms energy: -85.467571 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 0.955556 Total energy: -279.674896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.674896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168136 (E_RNA) where: Base-Base interactions energy: -200.225 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.953 local terms energy: -87.989344 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 9.493 (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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -256.678642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.678642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.850101 (E_RNA) where: Base-Base interactions energy: -180.434 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.186 local terms energy: -81.230405 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -14.714 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.600000 Total energy: -382.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.690632 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.001 local terms energy: -110.847958 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -30.455 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: 10 ===================================== Write number: 448 Temperature: 0.644444 Total energy: -350.299582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.299582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.561874 (E_RNA) where: Base-Base interactions energy: -252.622 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.215 local terms energy: -104.272966 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 0.688889 Total energy: -351.092876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.092876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258728 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -88.551 Base-Backbone interact. energy: -1.306 local terms energy: -93.614958 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 0.733333 Total energy: -341.647019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.647019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.677694 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -94.213 Base-Backbone interact. energy: -2.261 local terms energy: -89.315194 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -16.216 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: 3 ===================================== Write number: 448 Temperature: 0.777778 Total energy: -328.530350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.530350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.123914 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.505 local terms energy: -85.565710 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 0.822222 Total energy: -316.403705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.403705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.604214 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.662 local terms energy: -82.039060 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -13.617 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: 7 ===================================== Write number: 448 Temperature: 0.866667 Total energy: -297.368384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.368384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.205505 (E_RNA) where: Base-Base interactions energy: -213.759 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.387 local terms energy: -90.059759 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 6.837 (S_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: 448 Temperature: 0.911111 Total energy: -271.252448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.252448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.375027 (E_RNA) where: Base-Base interactions energy: -193.209 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.208 local terms energy: -87.844535 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 0.955556 Total energy: -266.921756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.921756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.624754 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -79.058 Base-Backbone interact. energy: 0.893 local terms energy: -92.376130 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 8.703 (S_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: 448 Temperature: 1.000000 Total energy: -254.923549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.923549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.190829 (E_RNA) where: Base-Base interactions energy: -171.393 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.138 local terms energy: -91.659254 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 8.267 (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: 8 ===================================== Write number: 449 Temperature: 0.600000 Total energy: -387.104459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383917 (E_RNA) where: Base-Base interactions energy: -273.077 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.240 local terms energy: -114.067204 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -31.046 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.644444 Total energy: -345.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412477 (E_RNA) where: Base-Base interactions energy: -251.686 where: short stacking energy: -104.011 Base-Backbone interact. energy: 0.342 local terms energy: -100.277047 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 0.688889 Total energy: -341.820975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.820975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.991197 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -92.418 Base-Backbone interact. energy: -0.426 local terms energy: -88.399848 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 0.733333 Total energy: -348.252139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.252139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259466 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.723 local terms energy: -98.927594 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -15.634 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: 449 Temperature: 0.777778 Total energy: -328.354430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.354430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.371334 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.084 local terms energy: -84.165344 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 0.822222 Total energy: -315.699002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.699002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.823368 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -88.417 Base-Backbone interact. energy: -0.177 local terms energy: -81.971561 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -12.724 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: 449 Temperature: 0.866667 Total energy: -301.527864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.527864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.658610 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.294 local terms energy: -96.928623 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 7.131 (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: 5 ===================================== Write number: 449 Temperature: 0.911111 Total energy: -261.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.406219 (E_RNA) where: Base-Base interactions energy: -186.870 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.832 local terms energy: -86.703737 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 12.664 (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: 1 ===================================== Write number: 449 Temperature: 0.955556 Total energy: -266.723841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.723841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.181283 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.700 local terms energy: -90.013496 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -277.075569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.253528 (E_RNA) where: Base-Base interactions energy: -192.217 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.127 local terms energy: -89.909687 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 5.178 (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: 8 ===================================== Write number: 450 Temperature: 0.600000 Total energy: -386.807288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.807288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874307 (E_RNA) where: Base-Base interactions energy: -270.523 where: short stacking energy: -114.111 Base-Backbone interact. energy: -0.001 local terms energy: -116.350780 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -30.874 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: 10 ===================================== Write number: 450 Temperature: 0.644444 Total energy: -342.050100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.252768 (E_RNA) where: Base-Base interactions energy: -248.098 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.892 local terms energy: -100.910881 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 0.688889 Total energy: -343.173682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.193499 (E_RNA) where: Base-Base interactions energy: -247.111 where: short stacking energy: -94.238 Base-Backbone interact. energy: 0.112 local terms energy: -96.194735 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -16.933 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: 4 ===================================== Write number: 450 Temperature: 0.733333 Total energy: -343.107388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.107388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.380766 (E_RNA) where: Base-Base interactions energy: -254.750 where: short stacking energy: -93.380 Base-Backbone interact. energy: -1.069 local terms energy: -87.561274 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -17.977 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: 9 ===================================== Write number: 450 Temperature: 0.777778 Total energy: -319.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.161828 (E_RNA) where: Base-Base interactions energy: -228.965 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.679 local terms energy: -90.517465 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -11.904 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 0.822222 Total energy: -323.181058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.181058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.989907 (E_RNA) where: Base-Base interactions energy: -242.073 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.838 local terms energy: -81.388477 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 0.866667 Total energy: -300.752976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.752976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.062412 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.367 local terms energy: -96.379171 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 6.309 (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: 5 ===================================== Write number: 450 Temperature: 0.911111 Total energy: -268.140888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.140888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.708297 (E_RNA) where: Base-Base interactions energy: -193.463 where: short stacking energy: -70.045 Base-Backbone interact. energy: 0.251 local terms energy: -84.496910 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 9.567 (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: 6 ===================================== Write number: 450 Temperature: 0.955556 Total energy: -269.832177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.126380 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.207 local terms energy: -85.554016 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -18.687 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -266.110802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.110802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.551153 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.079 local terms energy: -92.662923 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.600000 Total energy: -387.275250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.301441 (E_RNA) where: Base-Base interactions energy: -271.835 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.000 local terms energy: -115.466591 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -30.497 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: 451 Temperature: 0.644444 Total energy: -348.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.199094 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.274 local terms energy: -94.414655 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 0.688889 Total energy: -343.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.370602 (E_RNA) where: Base-Base interactions energy: -248.499 where: short stacking energy: -109.266 Base-Backbone interact. energy: 0.444 local terms energy: -104.077279 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 0.733333 Total energy: -353.735379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.933570 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -91.513 Base-Backbone interact. energy: -1.252 local terms energy: -95.208734 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 0.777778 Total energy: -317.868299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.868299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.900143 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.375 local terms energy: -80.037909 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -11.870 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 0.822222 Total energy: -305.196334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.428198 (E_RNA) where: Base-Base interactions energy: -213.557 where: short stacking energy: -85.700 Base-Backbone interact. energy: 0.093 local terms energy: -97.964522 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -21.371 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 0.866667 Total energy: -326.466728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.466728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.203883 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -94.317 Base-Backbone interact. energy: -0.325 local terms energy: -87.742668 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.737 (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: 6 ===================================== Write number: 451 Temperature: 0.911111 Total energy: -262.050360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.024835 (E_RNA) where: Base-Base interactions energy: -190.315 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.154 local terms energy: -75.555528 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -12.050 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 0.955556 Total energy: -269.404172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.404172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.367240 (E_RNA) where: Base-Base interactions energy: -188.952 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.484 local terms energy: -87.931173 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -20.124 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -266.631235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.631235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.289129 (E_RNA) where: Base-Base interactions energy: -179.579 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.232 local terms energy: -94.544517 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.600000 Total energy: -391.491618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.491618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.627429 (E_RNA) where: Base-Base interactions energy: -278.110 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.001 local terms energy: -113.517188 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -30.971 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: 452 Temperature: 0.644444 Total energy: -351.177548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.177548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.263218 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -92.696 Base-Backbone interact. energy: -1.737 local terms energy: -96.870458 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -16.667 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: 4 ===================================== Write number: 452 Temperature: 0.688889 Total energy: -349.656781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.656781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.045248 (E_RNA) where: Base-Base interactions energy: -256.857 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.838 local terms energy: -92.350353 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -20.839 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: 10 ===================================== Write number: 452 Temperature: 0.733333 Total energy: -346.907737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.505701 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.374 local terms energy: -108.194690 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 0.777778 Total energy: -308.377550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.377550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.698664 (E_RNA) where: Base-Base interactions energy: -214.644 where: short stacking energy: -92.988 Base-Backbone interact. energy: 0.964 local terms energy: -100.018541 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 5.321 (S_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: 452 Temperature: 0.822222 Total energy: -316.636999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.636999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.783385 (E_RNA) where: Base-Base interactions energy: -235.335 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.012 local terms energy: -81.435527 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -13.924 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: 3 ===================================== Write number: 452 Temperature: 0.866667 Total energy: -317.235052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.235052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.140946 (E_RNA) where: Base-Base interactions energy: -236.939 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.890 local terms energy: -80.913799 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 0.911111 Total energy: -274.853504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.853504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658709 (E_RNA) where: Base-Base interactions energy: -189.127 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.252 local terms energy: -92.279500 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 6.805 (S_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: 452 Temperature: 0.955556 Total energy: -261.883309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.883309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.263162 (E_RNA) where: Base-Base interactions energy: -181.854 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.222 local terms energy: -86.262279 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -266.469493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.469493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.895222 (E_RNA) where: Base-Base interactions energy: -185.201 where: short stacking energy: -62.383 Base-Backbone interact. energy: -0.196 local terms energy: -90.497530 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 9.426 (S_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: 453 Temperature: 0.600000 Total energy: -387.933602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.933602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000329 (E_RNA) where: Base-Base interactions energy: -276.453 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.292 local terms energy: -111.255430 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -30.211 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: 4 ===================================== Write number: 453 Temperature: 0.644444 Total energy: -345.560850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.560850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.743414 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -93.217 Base-Backbone interact. energy: -1.095 local terms energy: -88.070511 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 0.688889 Total energy: -344.935170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.004236 (E_RNA) where: Base-Base interactions energy: -248.173 where: short stacking energy: -91.797 Base-Backbone interact. energy: -1.167 local terms energy: -95.663907 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -16.880 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: 10 ===================================== Write number: 453 Temperature: 0.733333 Total energy: -342.692265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.692265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.189631 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -104.744 Base-Backbone interact. energy: -1.037 local terms energy: -109.997520 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 0.777778 Total energy: -317.070308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.070308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474266 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.227 local terms energy: -96.091654 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 5.404 (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: 3 ===================================== Write number: 453 Temperature: 0.822222 Total energy: -323.379163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.379163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780838 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.983 local terms energy: -79.090840 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -21.411 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 0.866667 Total energy: -315.490637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.490637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.785764 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -92.404 Base-Backbone interact. energy: -0.174 local terms energy: -83.953763 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -14.952 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: 453 Temperature: 0.911111 Total energy: -263.088606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.088606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.837188 (E_RNA) where: Base-Base interactions energy: -192.445 where: short stacking energy: -85.235 Base-Backbone interact. energy: 2.502 local terms energy: -79.894888 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 6.749 (S_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: 453 Temperature: 0.955556 Total energy: -268.345763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.936338 (E_RNA) where: Base-Base interactions energy: -185.915 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.934 local terms energy: -89.087380 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 7.591 (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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -292.860298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.860298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.949837 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.201 local terms energy: -93.671020 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 8.090 (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: 8 ===================================== Write number: 454 Temperature: 0.600000 Total energy: -391.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560220 (E_RNA) where: Base-Base interactions energy: -273.912 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.042 local terms energy: -117.606476 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -32.930 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.644444 Total energy: -348.206312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.206312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.408615 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -92.429 Base-Backbone interact. energy: 1.621 local terms energy: -97.646765 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -23.736 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 0.688889 Total energy: -347.212663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.212663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.812889 (E_RNA) where: Base-Base interactions energy: -247.442 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.179 local terms energy: -107.466798 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 0.733333 Total energy: -343.444140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.727313 (E_RNA) where: Base-Base interactions energy: -249.214 where: short stacking energy: -92.758 Base-Backbone interact. energy: -2.264 local terms energy: -92.249818 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -16.892 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: 454 Temperature: 0.777778 Total energy: -332.204142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875286 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.780 local terms energy: -93.809119 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 0.822222 Total energy: -316.392628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.392628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.658796 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.673 local terms energy: -100.747226 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 6.266 (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: 9 ===================================== Write number: 454 Temperature: 0.866667 Total energy: -304.597040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.597040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.582146 (E_RNA) where: Base-Base interactions energy: -228.596 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.282 local terms energy: -76.704134 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.985 (S_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: 454 Temperature: 0.911111 Total energy: -259.814154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.814154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.784021 (E_RNA) where: Base-Base interactions energy: -180.736 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.100 local terms energy: -84.948546 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 5.970 (S_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: 454 Temperature: 0.955556 Total energy: -266.764617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.764617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.631515 (E_RNA) where: Base-Base interactions energy: -190.417 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.451 local terms energy: -84.251658 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -279.016278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.016278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.577757 (E_RNA) where: Base-Base interactions energy: -195.209 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.197 local terms energy: -93.171967 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 9.561 (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: 8 ===================================== Write number: 455 Temperature: 0.600000 Total energy: -386.790209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.900849 (E_RNA) where: Base-Base interactions energy: -270.347 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.001 local terms energy: -116.552176 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -31.716 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: 4 ===================================== Write number: 455 Temperature: 0.644444 Total energy: -350.034184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185671 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -91.744 Base-Backbone interact. energy: -1.006 local terms energy: -95.422789 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -20.163 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: 10 ===================================== Write number: 455 Temperature: 0.688889 Total energy: -348.112911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.112911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627619 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.429 local terms energy: -107.091577 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 0.733333 Total energy: -330.225614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.225614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.972076 (E_RNA) where: Base-Base interactions energy: -244.140 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.313 local terms energy: -86.531775 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 0.777778 Total energy: -338.457600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.457600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846196 (E_RNA) where: Base-Base interactions energy: -241.387 where: short stacking energy: -91.843 Base-Backbone interact. energy: -1.150 local terms energy: -96.309313 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -17.637 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 0.822222 Total energy: -295.708619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.007471 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.227 local terms energy: -70.856284 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 1.299 (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: 7 ===================================== Write number: 455 Temperature: 0.866667 Total energy: -315.253891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.253891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.430298 (E_RNA) where: Base-Base interactions energy: -226.181 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.360 local terms energy: -95.888501 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 7.176 (S_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: 455 Temperature: 0.911111 Total energy: -271.490886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.490886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548756 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -76.454 Base-Backbone interact. energy: -0.550 local terms energy: -89.535342 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 0.955556 Total energy: -272.203735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235186 (E_RNA) where: Base-Base interactions energy: -191.864 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.329 local terms energy: -85.042332 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 5.031 (S_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: 455 Temperature: 1.000000 Total energy: -273.680448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.680448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.951569 (E_RNA) where: Base-Base interactions energy: -195.608 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.265 local terms energy: -85.077933 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 7.271 (S_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: 456 Temperature: 0.600000 Total energy: -385.140769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.172830 (E_RNA) where: Base-Base interactions energy: -271.127 where: short stacking energy: -117.643 Base-Backbone interact. energy: -0.160 local terms energy: -113.886201 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -31.454 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: 4 ===================================== Write number: 456 Temperature: 0.644444 Total energy: -358.629161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.629161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.857229 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -92.604 Base-Backbone interact. energy: -1.470 local terms energy: -94.388762 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -21.759 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: 3 ===================================== Write number: 456 Temperature: 0.688889 Total energy: -335.212353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.212353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.874941 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -92.784 Base-Backbone interact. energy: 0.352 local terms energy: -93.356793 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -20.040 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 0.733333 Total energy: -340.017082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.017082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902052 (E_RNA) where: Base-Base interactions energy: -241.625 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.155 local terms energy: -104.152658 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 0.777778 Total energy: -337.797012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.797012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.902509 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -91.878 Base-Backbone interact. energy: -1.370 local terms energy: -96.628294 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.105 (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: 9 ===================================== Write number: 456 Temperature: 0.822222 Total energy: -304.621867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.621867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.669707 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.464 local terms energy: -80.738574 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 2.048 (S_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: 456 Temperature: 0.866667 Total energy: -319.285391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.285391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483984 (E_RNA) where: Base-Base interactions energy: -229.635 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.646 local terms energy: -94.202964 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 5.199 (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: 1 ===================================== Write number: 456 Temperature: 0.911111 Total energy: -271.954022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.467198 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -92.138 Base-Backbone interact. energy: 0.265 local terms energy: -84.810993 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 7.513 (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: 456 Temperature: 0.955556 Total energy: -286.856330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.856330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.915421 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.254 local terms energy: -90.999545 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 8.059 (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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -269.219568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.219568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.785576 (E_RNA) where: Base-Base interactions energy: -187.599 where: short stacking energy: -87.553 Base-Backbone interact. energy: -0.145 local terms energy: -87.041504 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 5.566 (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: 8 ===================================== Write number: 457 Temperature: 0.600000 Total energy: -382.912586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.989194 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.001 local terms energy: -113.250939 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.644444 Total energy: -338.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.145118 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -96.148 Base-Backbone interact. energy: -1.068 local terms energy: -94.986279 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 0.688889 Total energy: -349.988407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245029 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -91.125 Base-Backbone interact. energy: -1.395 local terms energy: -91.888077 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -19.580 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: 2 ===================================== Write number: 457 Temperature: 0.733333 Total energy: -337.452476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.452476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.502908 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -94.662 Base-Backbone interact. energy: -1.090 local terms energy: -91.654265 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 0.777778 Total energy: -339.440533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.840642 (E_RNA) where: Base-Base interactions energy: -241.172 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.552 local terms energy: -104.942781 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 0.822222 Total energy: -314.382070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.382070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.184364 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.572 local terms energy: -95.612175 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -20.663 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 0.866667 Total energy: -299.804086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.804086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.116056 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -87.389 Base-Backbone interact. energy: -1.119 local terms energy: -81.374731 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 1.312 (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: 457 Temperature: 0.911111 Total energy: -295.882909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.882909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.139505 (E_RNA) where: Base-Base interactions energy: -210.537 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.477 local terms energy: -92.125823 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -19.728 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: 1 ===================================== Write number: 457 Temperature: 0.955556 Total energy: -281.037389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.037389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.689569 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.217 local terms energy: -90.422338 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 7.652 (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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -276.558121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.558121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.331830 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.493 local terms energy: -86.704858 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -18.545 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: 458 Temperature: 0.600000 Total energy: -382.870004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.971073 (E_RNA) where: Base-Base interactions energy: -265.979 where: short stacking energy: -114.075 Base-Backbone interact. energy: -0.276 local terms energy: -116.715776 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.558 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: 458 Temperature: 0.644444 Total energy: -341.088826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.088826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.753488 (E_RNA) where: Base-Base interactions energy: -253.517 where: short stacking energy: -98.164 Base-Backbone interact. energy: 0.788 local terms energy: -89.024682 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.665 (S_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: 458 Temperature: 0.688889 Total energy: -338.081806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.081806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.665672 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -91.657 Base-Backbone interact. energy: -0.909 local terms energy: -98.422299 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 0.733333 Total energy: -345.768316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.768316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059705 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -85.515 Base-Backbone interact. energy: -0.926 local terms energy: -92.109618 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 0.777778 Total energy: -325.841993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.384665 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.299 local terms energy: -97.686658 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 5.543 (S_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: 458 Temperature: 0.822222 Total energy: -327.934948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.934948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.187038 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.320 local terms energy: -102.515735 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -22.545 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 0.866667 Total energy: -285.809754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.809754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761294 (E_RNA) where: Base-Base interactions energy: -202.867 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.291 local terms energy: -91.603187 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 8.952 (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: 9 ===================================== Write number: 458 Temperature: 0.911111 Total energy: -299.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.079162 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -79.914 Base-Backbone interact. energy: 0.600 local terms energy: -86.895091 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -11.698 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: 1 ===================================== Write number: 458 Temperature: 0.955556 Total energy: -282.881976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.714666 (E_RNA) where: Base-Base interactions energy: -200.088 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.292 local terms energy: -89.472672 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 6.833 (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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -273.067946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.067946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.463542 (E_RNA) where: Base-Base interactions energy: -187.975 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.369 local terms energy: -92.119054 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 7.396 (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: 8 ===================================== Write number: 459 Temperature: 0.600000 Total energy: -384.803033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.803033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.143286 (E_RNA) where: Base-Base interactions energy: -268.513 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.472 local terms energy: -116.157588 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -32.586 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: 3 ===================================== Write number: 459 Temperature: 0.644444 Total energy: -341.135992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.858983 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -95.859 Base-Backbone interact. energy: -1.077 local terms energy: -93.979925 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 0.688889 Total energy: -334.737226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.737226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.528715 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.727 local terms energy: -94.899065 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 0.733333 Total energy: -342.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268265 (E_RNA) where: Base-Base interactions energy: -249.838 where: short stacking energy: -86.725 Base-Backbone interact. energy: -1.496 local terms energy: -90.933862 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -18.881 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: 459 Temperature: 0.777778 Total energy: -325.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.569996 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.386 local terms energy: -98.489248 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 5.927 (S_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: 0.822222 Total energy: -323.283393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.283393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.376068 (E_RNA) where: Base-Base interactions energy: -225.789 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.664 local terms energy: -103.732275 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 0.866667 Total energy: -282.693697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.693697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338748 (E_RNA) where: Base-Base interactions energy: -196.522 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.173 local terms energy: -96.246904 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 0.911111 Total energy: -285.548540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.091215 (E_RNA) where: Base-Base interactions energy: -199.249 where: short stacking energy: -77.254 Base-Backbone interact. energy: -1.303 local terms energy: -93.061454 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 0.955556 Total energy: -293.738619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.738619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.992889 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.432 local terms energy: -85.219171 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -16.191 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -255.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.272636 (E_RNA) where: Base-Base interactions energy: -179.777 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.429 local terms energy: -81.066952 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 5.815 (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: 8 ===================================== Write number: 460 Temperature: 0.600000 Total energy: -382.102674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.102674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559585 (E_RNA) where: Base-Base interactions energy: -267.538 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.375 local terms energy: -114.646194 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -32.244 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.644444 Total energy: -336.358625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144400 (E_RNA) where: Base-Base interactions energy: -252.224 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.374 local terms energy: -85.369828 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 0.688889 Total energy: -348.415112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.415112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.535070 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -89.970 Base-Backbone interact. energy: -1.305 local terms energy: -93.152434 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -17.059 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: 2 ===================================== Write number: 460 Temperature: 0.733333 Total energy: -339.527395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.527395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.677362 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -96.463 Base-Backbone interact. energy: -1.166 local terms energy: -90.812271 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 0.777778 Total energy: -324.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.895547 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.080 local terms energy: -102.038223 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 0.822222 Total energy: -314.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.006768 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -92.381 Base-Backbone interact. energy: 0.008 local terms energy: -93.686171 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -19.344 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 0.866667 Total energy: -280.786536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.786536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.490253 (E_RNA) where: Base-Base interactions energy: -203.105 where: short stacking energy: -85.110 Base-Backbone interact. energy: 0.666 local terms energy: -85.908690 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 0.911111 Total energy: -283.806194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.806194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031937 (E_RNA) where: Base-Base interactions energy: -201.998 where: short stacking energy: -71.693 Base-Backbone interact. energy: -0.177 local terms energy: -90.856183 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 9.226 (S_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: 460 Temperature: 0.955556 Total energy: -299.817371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.817371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.107780 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.153 local terms energy: -89.029111 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -17.460 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -264.909231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.574632 (E_RNA) where: Base-Base interactions energy: -189.914 where: short stacking energy: -76.573 Base-Backbone interact. energy: 0.771 local terms energy: -82.431805 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 6.665 (S_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: 461 Temperature: 0.600000 Total energy: -391.306530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.306530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.401791 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.050 local terms energy: -117.989651 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -33.254 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: 4 ===================================== Write number: 461 Temperature: 0.644444 Total energy: -350.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199902 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.219 local terms energy: -97.177424 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -20.163 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: 3 ===================================== Write number: 461 Temperature: 0.688889 Total energy: -336.894031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.690140 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.805 local terms energy: -92.815705 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 0.733333 Total energy: -341.086921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.086921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100397 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -87.061 Base-Backbone interact. energy: -1.980 local terms energy: -94.134785 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 0.777778 Total energy: -334.977990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.977990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.151208 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.131 local terms energy: -101.346591 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 0.822222 Total energy: -314.123943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.076316 (E_RNA) where: Base-Base interactions energy: -225.486 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.051 local terms energy: -94.538954 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -19.851 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: 1 ===================================== Write number: 461 Temperature: 0.866667 Total energy: -298.072596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.072596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.574492 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.737 local terms energy: -84.858054 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 0.911111 Total energy: -304.534879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.534879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.629931 (E_RNA) where: Base-Base interactions energy: -221.661 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.452 local terms energy: -82.516628 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -14.779 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: 5 ===================================== Write number: 461 Temperature: 0.955556 Total energy: -278.578860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.578860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.181499 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.306 local terms energy: -88.194366 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 8.603 (S_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: 461 Temperature: 1.000000 Total energy: -256.167427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.167427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.025942 (E_RNA) where: Base-Base interactions energy: -174.266 where: short stacking energy: -72.429 Base-Backbone interact. energy: -1.480 local terms energy: -87.279940 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 6.859 (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: 8 ===================================== Write number: 462 Temperature: 0.600000 Total energy: -388.446533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.478731 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.009 local terms energy: -114.284333 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -32.073 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: 4 ===================================== Write number: 462 Temperature: 0.644444 Total energy: -353.495168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643166 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -92.684 Base-Backbone interact. energy: -1.188 local terms energy: -92.332594 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -18.728 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: 2 ===================================== Write number: 462 Temperature: 0.688889 Total energy: -343.211045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.211045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.393332 (E_RNA) where: Base-Base interactions energy: -245.701 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.558 local terms energy: -97.663240 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 0.733333 Total energy: -326.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498699 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -94.821 Base-Backbone interact. energy: -0.762 local terms energy: -90.081913 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 0.777778 Total energy: -336.376104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.376104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.603058 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.110 local terms energy: -100.996824 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 0.822222 Total energy: -313.068961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.967368 (E_RNA) where: Base-Base interactions energy: -223.414 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.471 local terms energy: -96.082697 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 6.898 (S_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: 462 Temperature: 0.866667 Total energy: -309.888533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.888533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.979497 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.658 local terms energy: -85.808708 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -15.448 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 0.911111 Total energy: -296.663139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.663139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653695 (E_RNA) where: Base-Base interactions energy: -218.968 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.829 local terms energy: -83.856569 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 6.991 (S_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: 462 Temperature: 0.955556 Total energy: -275.438634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.438634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163022 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.364 local terms energy: -90.112716 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 9.724 (S_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: 1.000000 Total energy: -234.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510138 (E_RNA) where: Base-Base interactions energy: -161.414 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.160 local terms energy: -78.935962 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -13.238 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.600000 Total energy: -389.229563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.229563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.445140 (E_RNA) where: Base-Base interactions energy: -273.950 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.022 local terms energy: -115.473233 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -31.485 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: 4 ===================================== Write number: 463 Temperature: 0.644444 Total energy: -357.246014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.246014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.398942 (E_RNA) where: Base-Base interactions energy: -260.843 where: short stacking energy: -94.745 Base-Backbone interact. energy: -1.597 local terms energy: -95.067240 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 0.688889 Total energy: -341.249044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.249044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475009 (E_RNA) where: Base-Base interactions energy: -245.681 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.792 local terms energy: -95.530962 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 0.733333 Total energy: -340.541968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.541968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.129079 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -102.827 Base-Backbone interact. energy: -0.021 local terms energy: -98.813485 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 0.777778 Total energy: -329.092956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.092956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.749496 (E_RNA) where: Base-Base interactions energy: -244.575 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.967 local terms energy: -84.981003 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 0.822222 Total energy: -317.558636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.558636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.792079 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -90.057 Base-Backbone interact. energy: 0.028 local terms energy: -101.116177 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -18.436 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 0.866667 Total energy: -309.145943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.149908 (E_RNA) where: Base-Base interactions energy: -221.374 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.331 local terms energy: -87.444311 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -14.208 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: 1 ===================================== Write number: 463 Temperature: 0.911111 Total energy: -302.135645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.135645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.290385 (E_RNA) where: Base-Base interactions energy: -217.073 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.585 local terms energy: -90.632807 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -20.001 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 0.955556 Total energy: -267.253995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.253995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.909614 (E_RNA) where: Base-Base interactions energy: -189.645 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.462 local terms energy: -84.802629 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 7.656 (S_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: 1.000000 Total energy: -242.814727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.814727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.668709 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.040 local terms energy: -88.357139 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 7.854 (S_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: 464 Temperature: 0.600000 Total energy: -387.869200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.869200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.065142 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.158 local terms energy: -117.691203 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.883 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: 4 ===================================== Write number: 464 Temperature: 0.644444 Total energy: -353.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393780 (E_RNA) where: Base-Base interactions energy: -255.421 where: short stacking energy: -93.189 Base-Backbone interact. energy: -1.628 local terms energy: -96.496506 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 0.688889 Total energy: -346.464499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.464499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399754 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.600 local terms energy: -105.836839 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 0.733333 Total energy: -343.751176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.751176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.771123 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.158 local terms energy: -91.797964 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -16.137 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: 464 Temperature: 0.777778 Total energy: -326.316818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.316818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.958508 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -99.973 Base-Backbone interact. energy: 0.704 local terms energy: -86.155464 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.642 (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: 7 ===================================== Write number: 464 Temperature: 0.822222 Total energy: -326.527486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.346234 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.595 local terms energy: -94.428919 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -20.141 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 0.866667 Total energy: -290.275234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.373995 (E_RNA) where: Base-Base interactions energy: -209.963 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.632 local terms energy: -86.779889 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 7.099 (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: 9 ===================================== Write number: 464 Temperature: 0.911111 Total energy: -296.611585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.611585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.720459 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.664 local terms energy: -72.738060 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -10.355 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 0.955556 Total energy: -254.721082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.721082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.753089 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.418 local terms energy: -81.783029 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 6.032 (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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -259.127996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.127996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.729765 (E_RNA) where: Base-Base interactions energy: -178.635 where: short stacking energy: -74.690 Base-Backbone interact. energy: -0.624 local terms energy: -84.470257 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 4.602 (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: 8 ===================================== Write number: 465 Temperature: 0.600000 Total energy: -389.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.090407 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -115.593 Base-Backbone interact. energy: -0.333 local terms energy: -116.699952 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.644444 Total energy: -355.196416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.196416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.198831 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -106.183 Base-Backbone interact. energy: -0.018 local terms energy: -107.535784 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 0.688889 Total energy: -354.319167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.319167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393021 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -96.057 Base-Backbone interact. energy: -1.108 local terms energy: -91.464107 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 0.733333 Total energy: -329.566405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.566405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088860 (E_RNA) where: Base-Base interactions energy: -247.068 where: short stacking energy: -95.394 Base-Backbone interact. energy: 1.743 local terms energy: -85.196170 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 0.777778 Total energy: -338.714564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.714564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.819347 (E_RNA) where: Base-Base interactions energy: -245.991 where: short stacking energy: -93.417 Base-Backbone interact. energy: -1.585 local terms energy: -91.242785 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -14.567 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: 7 ===================================== Write number: 465 Temperature: 0.822222 Total energy: -321.691528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.691528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.695091 (E_RNA) where: Base-Base interactions energy: -234.110 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.427 local terms energy: -93.157546 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 6.004 (S_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: 465 Temperature: 0.866667 Total energy: -292.342197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.976173 (E_RNA) where: Base-Base interactions energy: -206.245 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.893 local terms energy: -91.838480 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -18.835 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 0.911111 Total energy: -298.287009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.287009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.362866 (E_RNA) where: Base-Base interactions energy: -220.560 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.507 local terms energy: -77.295646 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.035 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 0.955556 Total energy: -251.283188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.283188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.954935 (E_RNA) where: Base-Base interactions energy: -175.346 where: short stacking energy: -68.088 Base-Backbone interact. energy: -0.271 local terms energy: -81.338080 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 5.672 (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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -257.759087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.759087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.263966 (E_RNA) where: Base-Base interactions energy: -175.602 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.121 local terms energy: -86.541009 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 4.505 (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: 8 ===================================== Write number: 466 Temperature: 0.600000 Total energy: -387.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.143593 (E_RNA) where: Base-Base interactions energy: -272.130 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.658 local terms energy: -114.554374 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.644444 Total energy: -354.613775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.613775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.588598 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.287 local terms energy: -103.779180 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -27.382 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 0.688889 Total energy: -346.734203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.734203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.886052 (E_RNA) where: Base-Base interactions energy: -250.631 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.356 local terms energy: -96.074547 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 0.733333 Total energy: -333.992084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.992084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.008278 (E_RNA) where: Base-Base interactions energy: -246.800 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.533 local terms energy: -88.358160 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 0.777778 Total energy: -341.499329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.499329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.517842 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -94.597 Base-Backbone interact. energy: -2.315 local terms energy: -92.975027 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -15.994 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: 7 ===================================== Write number: 466 Temperature: 0.822222 Total energy: -318.391392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.391392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.640140 (E_RNA) where: Base-Base interactions energy: -225.327 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.467 local terms energy: -98.846307 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 6.249 (S_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: 466 Temperature: 0.866667 Total energy: -299.099145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.099145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.578594 (E_RNA) where: Base-Base interactions energy: -223.200 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.694 local terms energy: -75.684594 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -12.348 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: 1 ===================================== Write number: 466 Temperature: 0.911111 Total energy: -284.513666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.366791 (E_RNA) where: Base-Base interactions energy: -207.183 where: short stacking energy: -72.968 Base-Backbone interact. energy: 0.341 local terms energy: -84.525610 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 6.853 (S_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: 466 Temperature: 0.955556 Total energy: -253.959106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.959106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.312900 (E_RNA) where: Base-Base interactions energy: -177.753 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.073 local terms energy: -81.486239 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 5.354 (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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -254.127219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.127219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.621631 (E_RNA) where: Base-Base interactions energy: -173.300 where: short stacking energy: -71.816 Base-Backbone interact. energy: -0.194 local terms energy: -86.446070 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.600000 Total energy: -387.536920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.536920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586488 (E_RNA) where: Base-Base interactions energy: -268.521 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.001 local terms energy: -119.065042 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -31.274 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: 10 ===================================== Write number: 467 Temperature: 0.644444 Total energy: -357.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.087012 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -106.662 Base-Backbone interact. energy: -0.518 local terms energy: -109.864188 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 0.688889 Total energy: -350.443419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.443419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.686024 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.358 local terms energy: -94.047884 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -20.010 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: 467 Temperature: 0.733333 Total energy: -341.849099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.849099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.797529 (E_RNA) where: Base-Base interactions energy: -254.237 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.396 local terms energy: -88.522023 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 0.777778 Total energy: -335.848851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.848851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.923003 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -89.697 Base-Backbone interact. energy: -1.186 local terms energy: -87.695430 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -12.009 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: 7 ===================================== Write number: 467 Temperature: 0.822222 Total energy: -319.827970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.827970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694576 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.308 local terms energy: -100.311678 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 5.867 (S_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: 467 Temperature: 0.866667 Total energy: -306.861396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.861396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.046610 (E_RNA) where: Base-Base interactions energy: -216.041 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.323 local terms energy: -90.683215 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -11.260 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: 1 ===================================== Write number: 467 Temperature: 0.911111 Total energy: -274.156071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.156071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.174823 (E_RNA) where: Base-Base interactions energy: -203.343 where: short stacking energy: -64.932 Base-Backbone interact. energy: -0.078 local terms energy: -79.753209 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 9.019 (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: 6 ===================================== Write number: 467 Temperature: 0.955556 Total energy: -256.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.974348 (E_RNA) where: Base-Base interactions energy: -185.428 where: short stacking energy: -80.470 Base-Backbone interact. energy: 0.059 local terms energy: -77.606143 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 6.799 (S_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: 467 Temperature: 1.000000 Total energy: -244.738887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.072634 (E_RNA) where: Base-Base interactions energy: -174.268 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.452 local terms energy: -80.398884 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.600000 Total energy: -390.432391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.432391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.483452 (E_RNA) where: Base-Base interactions energy: -274.152 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.022 local terms energy: -116.310095 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -31.038 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: 10 ===================================== Write number: 468 Temperature: 0.644444 Total energy: -358.728421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.207515 (E_RNA) where: Base-Base interactions energy: -255.431 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.514 local terms energy: -110.262630 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 7.479 (S_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: 468 Temperature: 0.688889 Total energy: -340.578016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.578016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.454248 (E_RNA) where: Base-Base interactions energy: -249.091 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.820 local terms energy: -92.999846 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 0.733333 Total energy: -344.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.475144 (E_RNA) where: Base-Base interactions energy: -254.484 where: short stacking energy: -92.298 Base-Backbone interact. energy: -1.227 local terms energy: -89.055229 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 0.777778 Total energy: -323.810699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.810699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.822780 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.267 local terms energy: -98.009449 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 6.012 (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: 2 ===================================== Write number: 468 Temperature: 0.822222 Total energy: -333.387391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.387391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640243 (E_RNA) where: Base-Base interactions energy: -243.943 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.954 local terms energy: -88.743675 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -14.872 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 0.866667 Total energy: -310.170503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.170503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.321181 (E_RNA) where: Base-Base interactions energy: -219.529 where: short stacking energy: -80.988 Base-Backbone interact. energy: 0.027 local terms energy: -90.818661 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -13.440 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 0.911111 Total energy: -279.539831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.539831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678628 (E_RNA) where: Base-Base interactions energy: -214.019 where: short stacking energy: -77.835 Base-Backbone interact. energy: 3.846 local terms energy: -77.506151 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 8.139 (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: 5 ===================================== Write number: 468 Temperature: 0.955556 Total energy: -248.228174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.228174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.860310 (E_RNA) where: Base-Base interactions energy: -172.530 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.225 local terms energy: -81.613859 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -252.885576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.885576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.120416 (E_RNA) where: Base-Base interactions energy: -181.922 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.361 local terms energy: -76.837081 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -16.542 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: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.600000 Total energy: -390.134804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.134804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.146983 (E_RNA) where: Base-Base interactions energy: -272.972 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.002 local terms energy: -117.173143 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.813 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: 10 ===================================== Write number: 469 Temperature: 0.644444 Total energy: -348.795781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.590540 (E_RNA) where: Base-Base interactions energy: -252.907 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.310 local terms energy: -104.180804 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 0.688889 Total energy: -339.249567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.814508 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.869 local terms energy: -93.075367 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 0.733333 Total energy: -347.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.859461 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -89.480 Base-Backbone interact. energy: 0.925 local terms energy: -91.864236 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -19.343 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: 7 ===================================== Write number: 469 Temperature: 0.777778 Total energy: -321.787828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.787828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.971363 (E_RNA) where: Base-Base interactions energy: -228.770 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.751 local terms energy: -98.450859 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 6.184 (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: 2 ===================================== Write number: 469 Temperature: 0.822222 Total energy: -334.587277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.587277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.624575 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -91.996 Base-Backbone interact. energy: -2.037 local terms energy: -86.232076 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.201 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: 9 ===================================== Write number: 469 Temperature: 0.866667 Total energy: -299.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.820155 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.398 local terms energy: -77.880791 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -10.680 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: 1 ===================================== Write number: 469 Temperature: 0.911111 Total energy: -285.570358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.570358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.881010 (E_RNA) where: Base-Base interactions energy: -200.331 where: short stacking energy: -78.021 Base-Backbone interact. energy: -1.134 local terms energy: -90.416423 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 6.311 (S_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: 469 Temperature: 0.955556 Total energy: -260.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.916612 (E_RNA) where: Base-Base interactions energy: -188.752 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.338 local terms energy: -79.568715 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -261.038523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.038523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.986531 (E_RNA) where: Base-Base interactions energy: -186.456 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.018 local terms energy: -79.512216 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 4.948 (S_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: 470 Temperature: 0.600000 Total energy: -389.062300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.062300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.165614 (E_RNA) where: Base-Base interactions energy: -272.788 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.042 local terms energy: -116.335864 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -29.244 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: 10 ===================================== Write number: 470 Temperature: 0.644444 Total energy: -351.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.079790 (E_RNA) where: Base-Base interactions energy: -249.408 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.265 local terms energy: -109.695379 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 0.688889 Total energy: -351.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325202 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.161 local terms energy: -93.261616 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -18.135 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: 3 ===================================== Write number: 470 Temperature: 0.733333 Total energy: -340.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.610742 (E_RNA) where: Base-Base interactions energy: -244.293 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.966 local terms energy: -96.851612 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 0.777778 Total energy: -340.609499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.609499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.685808 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.881 local terms energy: -89.968641 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -17.228 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: 470 Temperature: 0.822222 Total energy: -315.952014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.952014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.545160 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -93.241 Base-Backbone interact. energy: -0.293 local terms energy: -100.621072 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -21.749 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 0.866667 Total energy: -308.002405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.002405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.386980 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -83.528 Base-Backbone interact. energy: -1.236 local terms energy: -82.648081 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -10.086 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 0.911111 Total energy: -277.136621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.136621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.836444 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -94.065 Base-Backbone interact. energy: 1.922 local terms energy: -86.196098 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -20.253 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 0.955556 Total energy: -263.277044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.277044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.509484 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.095 local terms energy: -82.783919 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -15.815 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -266.777481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.377857 (E_RNA) where: Base-Base interactions energy: -184.663 where: short stacking energy: -74.320 Base-Backbone interact. energy: -0.876 local terms energy: -89.288188 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.600000 Total energy: -391.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.329567 (E_RNA) where: Base-Base interactions energy: -275.927 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.000 local terms energy: -115.402619 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -29.600 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: 10 ===================================== Write number: 471 Temperature: 0.644444 Total energy: -347.874861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.874861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.841080 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.008 local terms energy: -108.063442 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 0.688889 Total energy: -355.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.654938 (E_RNA) where: Base-Base interactions energy: -254.635 where: short stacking energy: -88.689 Base-Backbone interact. energy: -2.378 local terms energy: -98.642502 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -20.234 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 0.733333 Total energy: -336.292543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.973891 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.495 local terms energy: -90.419119 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -21.542 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 0.777778 Total energy: -351.593181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.593181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.676849 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -97.230 Base-Backbone interact. energy: -1.761 local terms energy: -94.435975 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -15.477 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: 7 ===================================== Write number: 471 Temperature: 0.822222 Total energy: -322.828157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648335 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -89.469 Base-Backbone interact. energy: 0.235 local terms energy: -107.446758 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 5.820 (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: 9 ===================================== Write number: 471 Temperature: 0.866667 Total energy: -314.800269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800431 (E_RNA) where: Base-Base interactions energy: -230.833 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.728 local terms energy: -83.239198 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -15.548 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: 471 Temperature: 0.911111 Total energy: -265.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.682546 (E_RNA) where: Base-Base interactions energy: -183.650 where: short stacking energy: -73.749 Base-Backbone interact. energy: -1.394 local terms energy: -87.637772 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 7.130 (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: 471 Temperature: 0.955556 Total energy: -280.417228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.417228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.176561 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.296 local terms energy: -88.479493 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 5.759 (S_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: 471 Temperature: 1.000000 Total energy: -256.833695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.833695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.061041 (E_RNA) where: Base-Base interactions energy: -182.480 where: short stacking energy: -67.825 Base-Backbone interact. energy: 1.579 local terms energy: -81.126128 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.600000 Total energy: -391.469876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.469876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.720200 (E_RNA) where: Base-Base interactions energy: -278.164 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.042 local terms energy: -113.514066 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -30.000 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: 10 ===================================== Write number: 472 Temperature: 0.644444 Total energy: -351.030222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.030222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.710411 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.258 local terms energy: -111.094751 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 0.688889 Total energy: -355.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.614011 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -92.438 Base-Backbone interact. energy: -1.387 local terms energy: -96.100131 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -19.812 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: 3 ===================================== Write number: 472 Temperature: 0.733333 Total energy: -336.945021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.945021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.674525 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.571 local terms energy: -85.394564 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 0.777778 Total energy: -344.314955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.314955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.449119 (E_RNA) where: Base-Base interactions energy: -253.357 where: short stacking energy: -93.936 Base-Backbone interact. energy: -1.584 local terms energy: -89.508875 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -17.318 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 0.822222 Total energy: -316.821247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882172 (E_RNA) where: Base-Base interactions energy: -218.703 where: short stacking energy: -86.565 Base-Backbone interact. energy: -1.224 local terms energy: -104.954998 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -22.840 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 0.866667 Total energy: -311.486394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.486394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.880535 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.534 local terms energy: -89.020944 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -15.544 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: 8, replica: 6 ===================================== Write number: 472 Temperature: 0.911111 Total energy: -251.476905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.476905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.125729 (E_RNA) where: Base-Base interactions energy: -179.289 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.216 local terms energy: -78.926931 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 6.649 (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: 472 Temperature: 0.955556 Total energy: -267.317844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.317844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.098425 (E_RNA) where: Base-Base interactions energy: -184.335 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.851 local terms energy: -89.518792 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -270.435167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.435167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.637644 (E_RNA) where: Base-Base interactions energy: -189.854 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.545 local terms energy: -87.238914 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 7.202 (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: 8 ===================================== Write number: 473 Temperature: 0.600000 Total energy: -391.878819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.995643 (E_RNA) where: Base-Base interactions energy: -276.929 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.000 local terms energy: -115.066182 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -30.659 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: 10 ===================================== Write number: 473 Temperature: 0.644444 Total energy: -352.200064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.200064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.931238 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.007 local terms energy: -108.357697 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 0.688889 Total energy: -359.210493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.210493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.522464 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.167 local terms energy: -94.062421 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -22.471 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: 473 Temperature: 0.733333 Total energy: -352.198084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.198084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.384246 (E_RNA) where: Base-Base interactions energy: -249.548 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.558 local terms energy: -102.278145 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -16.763 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 0.777778 Total energy: -325.243357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.243357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.040835 (E_RNA) where: Base-Base interactions energy: -247.672 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.266 local terms energy: -78.103117 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.797 (S_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: 473 Temperature: 0.822222 Total energy: -308.477832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.477832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.281764 (E_RNA) where: Base-Base interactions energy: -226.630 where: short stacking energy: -88.549 Base-Backbone interact. energy: 0.357 local terms energy: -90.008169 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 7.804 (S_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: 473 Temperature: 0.866667 Total energy: -313.192581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.270824 (E_RNA) where: Base-Base interactions energy: -223.382 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.853 local terms energy: -90.035536 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 1.078 (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: 473 Temperature: 0.911111 Total energy: -274.882170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.882170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.345618 (E_RNA) where: Base-Base interactions energy: -197.960 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.259 local terms energy: -87.918037 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 0.955556 Total energy: -268.801758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.801758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075683 (E_RNA) where: Base-Base interactions energy: -187.643 where: short stacking energy: -81.854 Base-Backbone interact. energy: -0.804 local terms energy: -86.972483 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -266.186840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.186840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.393963 (E_RNA) where: Base-Base interactions energy: -194.014 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.068 local terms energy: -80.074858 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.600000 Total energy: -394.188673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.188673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.224997 (E_RNA) where: Base-Base interactions energy: -279.767 where: short stacking energy: -122.235 Base-Backbone interact. energy: -0.082 local terms energy: -114.376295 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -30.711 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: 474 Temperature: 0.644444 Total energy: -350.611471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.142574 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.062 local terms energy: -105.530227 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 0.688889 Total energy: -355.474039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.474039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.604071 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -92.804 Base-Backbone interact. energy: -1.814 local terms energy: -99.094473 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -16.917 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: 4 ===================================== Write number: 474 Temperature: 0.733333 Total energy: -353.160777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.160777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.317523 (E_RNA) where: Base-Base interactions energy: -260.466 where: short stacking energy: -91.486 Base-Backbone interact. energy: -2.398 local terms energy: -90.518000 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 0.777778 Total energy: -335.767517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.767517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.062714 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -97.158 Base-Backbone interact. energy: -0.528 local terms energy: -97.263564 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 0.822222 Total energy: -316.958859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.958859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.339475 (E_RNA) where: Base-Base interactions energy: -226.128 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.753 local terms energy: -96.457699 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 6.381 (S_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: 474 Temperature: 0.866667 Total energy: -312.331299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.331299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.448372 (E_RNA) where: Base-Base interactions energy: -223.349 where: short stacking energy: -88.434 Base-Backbone interact. energy: -1.247 local terms energy: -87.853184 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -16.064 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: 5 ===================================== Write number: 474 Temperature: 0.911111 Total energy: -277.599822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.599822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.690626 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.128 local terms energy: -79.111256 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 0.955556 Total energy: -265.324366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.324366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.203622 (E_RNA) where: Base-Base interactions energy: -190.096 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.415 local terms energy: -82.693584 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 7.879 (S_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: 474 Temperature: 1.000000 Total energy: -270.328297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.328297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.489254 (E_RNA) where: Base-Base interactions energy: -187.369 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.128 local terms energy: -87.992661 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 5.161 (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: 8 ===================================== Write number: 475 Temperature: 0.600000 Total energy: -387.325012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363380 (E_RNA) where: Base-Base interactions energy: -276.603 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.001 local terms energy: -110.759729 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -29.864 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: 475 Temperature: 0.644444 Total energy: -355.183558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.183558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.266198 (E_RNA) where: Base-Base interactions energy: -257.708 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.707 local terms energy: -96.851289 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -17.370 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: 10 ===================================== Write number: 475 Temperature: 0.688889 Total energy: -348.932487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.932487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.143393 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.301 local terms energy: -104.956484 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 0.733333 Total energy: -353.861562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.149260 (E_RNA) where: Base-Base interactions energy: -263.360 where: short stacking energy: -93.679 Base-Backbone interact. energy: -1.542 local terms energy: -89.329443 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 0.777778 Total energy: -323.624495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.624495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.648641 (E_RNA) where: Base-Base interactions energy: -240.067 where: short stacking energy: -93.748 Base-Backbone interact. energy: 2.482 local terms energy: -87.317217 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 0.822222 Total energy: -326.302513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.302513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.415109 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -87.975 Base-Backbone interact. energy: -0.954 local terms energy: -100.014269 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -17.850 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: 7 ===================================== Write number: 475 Temperature: 0.866667 Total energy: -312.017719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.017719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.696576 (E_RNA) where: Base-Base interactions energy: -223.452 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.431 local terms energy: -93.813617 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 5.679 (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: 1 ===================================== Write number: 475 Temperature: 0.911111 Total energy: -275.977482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.977482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.081085 (E_RNA) where: Base-Base interactions energy: -193.199 where: short stacking energy: -76.013 Base-Backbone interact. energy: 0.248 local terms energy: -89.677571 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 0.955556 Total energy: -267.821855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.821855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.225783 (E_RNA) where: Base-Base interactions energy: -194.730 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.906 local terms energy: -78.605601 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -250.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.856256 (E_RNA) where: Base-Base interactions energy: -166.077 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.107 local terms energy: -89.672862 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 5.658 (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: 8 ===================================== Write number: 476 Temperature: 0.600000 Total energy: -388.087849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.284483 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.003 local terms energy: -112.917739 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -30.129 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: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.644444 Total energy: -358.047856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.047856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.079521 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.270 local terms energy: -97.162719 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.069 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: 4 ===================================== Write number: 476 Temperature: 0.688889 Total energy: -353.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.055190 (E_RNA) where: Base-Base interactions energy: -259.900 where: short stacking energy: -94.141 Base-Backbone interact. energy: -3.181 local terms energy: -91.355161 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 0.733333 Total energy: -341.977673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.977673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.201181 (E_RNA) where: Base-Base interactions energy: -244.338 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.065 local terms energy: -104.856564 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 0.777778 Total energy: -330.185616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.185616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340168 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -87.131 Base-Backbone interact. energy: -1.682 local terms energy: -96.268897 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 0.822222 Total energy: -324.428378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.428378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.514311 (E_RNA) where: Base-Base interactions energy: -229.918 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.454 local terms energy: -94.141986 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -18.306 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: 476 Temperature: 0.866667 Total energy: -315.986958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.221565 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.944 local terms energy: -90.601305 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 8.235 (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: 1 ===================================== Write number: 476 Temperature: 0.911111 Total energy: -253.782826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.782826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.485369 (E_RNA) where: Base-Base interactions energy: -186.947 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.495 local terms energy: -72.199831 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 0.955556 Total energy: -264.896460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.896460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.660980 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.616 local terms energy: -81.894815 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -251.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.519094 (E_RNA) where: Base-Base interactions energy: -173.919 where: short stacking energy: -77.907 Base-Backbone interact. energy: -0.018 local terms energy: -80.581704 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 2.985 (S_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: 477 Temperature: 0.600000 Total energy: -391.761739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.882077 (E_RNA) where: Base-Base interactions energy: -278.596 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.042 local terms energy: -113.243854 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -30.908 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: 2 ===================================== Write number: 477 Temperature: 0.644444 Total energy: -355.698541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.698541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.968016 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.965 local terms energy: -99.053225 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -15.951 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: 4 ===================================== Write number: 477 Temperature: 0.688889 Total energy: -352.221707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.481880 (E_RNA) where: Base-Base interactions energy: -253.262 where: short stacking energy: -89.664 Base-Backbone interact. energy: -2.097 local terms energy: -98.308349 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 0.733333 Total energy: -336.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.975358 (E_RNA) where: Base-Base interactions energy: -241.105 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.603 local terms energy: -102.863054 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 0.777778 Total energy: -336.061653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.061653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.050362 (E_RNA) where: Base-Base interactions energy: -240.885 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.148 local terms energy: -96.016905 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -22.880 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 0.822222 Total energy: -317.627119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.627119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.694830 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -89.655 Base-Backbone interact. energy: 1.175 local terms energy: -85.555659 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -14.355 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: 7 ===================================== Write number: 477 Temperature: 0.866667 Total energy: -305.785711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.785711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.324452 (E_RNA) where: Base-Base interactions energy: -228.115 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.452 local terms energy: -86.757757 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 9.539 (S_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: 477 Temperature: 0.911111 Total energy: -267.023442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.023442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694109 (E_RNA) where: Base-Base interactions energy: -189.442 where: short stacking energy: -78.503 Base-Backbone interact. energy: -1.021 local terms energy: -82.321742 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 0.955556 Total energy: -258.264914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.264914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.893815 (E_RNA) where: Base-Base interactions energy: -181.930 where: short stacking energy: -65.759 Base-Backbone interact. energy: 0.477 local terms energy: -82.475495 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -243.881524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.881524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.941981 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.045 local terms energy: -83.594547 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.600000 Total energy: -386.271725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.271725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.428246 (E_RNA) where: Base-Base interactions energy: -275.805 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.126 local terms energy: -110.497244 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -29.986 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: 2 ===================================== Write number: 478 Temperature: 0.644444 Total energy: -353.421534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.468664 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -96.535 Base-Backbone interact. energy: -1.696 local terms energy: -96.864338 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -17.366 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: 10 ===================================== Write number: 478 Temperature: 0.688889 Total energy: -341.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.997856 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.193 local terms energy: -99.401589 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 0.733333 Total energy: -346.556981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.556981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.745114 (E_RNA) where: Base-Base interactions energy: -258.712 where: short stacking energy: -93.039 Base-Backbone interact. energy: -2.156 local terms energy: -87.501858 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 0.777778 Total energy: -320.309785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.309785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718322 (E_RNA) where: Base-Base interactions energy: -233.315 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.692 local terms energy: -86.710677 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -12.992 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: 3 ===================================== Write number: 478 Temperature: 0.822222 Total energy: -323.763954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.213772 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.899 local terms energy: -88.316341 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 1.450 (S_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: 478 Temperature: 0.866667 Total energy: -291.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.800333 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -80.797 Base-Backbone interact. energy: -0.148 local terms energy: -82.379187 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -16.345 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 0.911111 Total energy: -267.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.928207 (E_RNA) where: Base-Base interactions energy: -190.960 where: short stacking energy: -70.347 Base-Backbone interact. energy: -0.883 local terms energy: -79.544866 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 0.955556 Total energy: -251.985859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.985859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.492529 (E_RNA) where: Base-Base interactions energy: -173.030 where: short stacking energy: -81.696 Base-Backbone interact. energy: 0.216 local terms energy: -86.998004 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 7.507 (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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -255.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.958623 (E_RNA) where: Base-Base interactions energy: -178.154 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.827 local terms energy: -82.073655 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.600000 Total energy: -385.735030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816839 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.244 local terms energy: -113.212408 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -30.783 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: 479 Temperature: 0.644444 Total energy: -357.524178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.524178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.855655 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.971 local terms energy: -100.826485 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -16.959 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 0.688889 Total energy: -341.788698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.788698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.904120 (E_RNA) where: Base-Base interactions energy: -247.675 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.154 local terms energy: -102.335851 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 0.733333 Total energy: -349.309734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.309734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.446126 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -94.934 Base-Backbone interact. energy: -1.376 local terms energy: -89.908864 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 0.777778 Total energy: -313.319763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.319763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.443878 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.515 local terms energy: -81.174212 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -9.893 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: 7 ===================================== Write number: 479 Temperature: 0.822222 Total energy: -300.150371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.150371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.151747 (E_RNA) where: Base-Base interactions energy: -217.211 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.439 local terms energy: -89.501906 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 7.001 (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: 479 Temperature: 0.866667 Total energy: -325.338287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.785189 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -90.736 Base-Backbone interact. energy: -1.189 local terms energy: -90.335301 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -19.650 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: 6 ===================================== Write number: 479 Temperature: 0.911111 Total energy: -263.789571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.789571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.256144 (E_RNA) where: Base-Base interactions energy: -182.712 where: short stacking energy: -88.469 Base-Backbone interact. energy: -0.001 local terms energy: -89.063779 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 0.955556 Total energy: -263.231440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.231440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103097 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.634 local terms energy: -79.635468 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 3.872 (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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -254.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.585545 (E_RNA) where: Base-Base interactions energy: -175.260 where: short stacking energy: -64.249 Base-Backbone interact. energy: -0.898 local terms energy: -84.426807 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 5.915 (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: 8 ===================================== Write number: 480 Temperature: 0.600000 Total energy: -388.004028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.004028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030008 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.004 local terms energy: -114.802510 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -30.722 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: 480 Temperature: 0.644444 Total energy: -361.060788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.060788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.088429 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -100.647 Base-Backbone interact. energy: -1.066 local terms energy: -98.446034 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -17.736 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: 4 ===================================== Write number: 480 Temperature: 0.688889 Total energy: -349.845499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.845499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.057356 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -89.232 Base-Backbone interact. energy: -1.765 local terms energy: -94.834893 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 0.733333 Total energy: -333.772552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.772542 (E_RNA) where: Base-Base interactions energy: -246.559 where: short stacking energy: -98.659 Base-Backbone interact. energy: -0.159 local terms energy: -98.154639 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 0.777778 Total energy: -315.969266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.969266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.054887 (E_RNA) where: Base-Base interactions energy: -232.653 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.261 local terms energy: -83.140761 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -13.119 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: 7 ===================================== Write number: 480 Temperature: 0.822222 Total energy: -305.203388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.203388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.326303 (E_RNA) where: Base-Base interactions energy: -222.302 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.745 local terms energy: -90.279467 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 8.123 (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: 3 ===================================== Write number: 480 Temperature: 0.866667 Total energy: -323.924734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.745068 (E_RNA) where: Base-Base interactions energy: -239.016 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.372 local terms energy: -85.356955 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -17.793 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 0.911111 Total energy: -260.130369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.130369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888261 (E_RNA) where: Base-Base interactions energy: -175.883 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.001 local terms energy: -90.092919 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 0.955556 Total energy: -251.411779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.411779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.274156 (E_RNA) where: Base-Base interactions energy: -173.638 where: short stacking energy: -65.380 Base-Backbone interact. energy: -1.132 local terms energy: -85.535016 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -264.353487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.353487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.552178 (E_RNA) where: Base-Base interactions energy: -186.940 where: short stacking energy: -77.065 Base-Backbone interact. energy: 1.000 local terms energy: -85.154819 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.600000 Total energy: -390.240074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.353867 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.320 local terms energy: -119.051780 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -31.453 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: 4 ===================================== Write number: 481 Temperature: 0.644444 Total energy: -357.456603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.456603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.728512 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -94.068 Base-Backbone interact. energy: -2.753 local terms energy: -92.960806 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 0.688889 Total energy: -349.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.864577 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -95.993 Base-Backbone interact. energy: -1.249 local terms energy: -98.194099 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -18.811 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: 481 Temperature: 0.733333 Total energy: -320.890062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.088157 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.246 local terms energy: -80.869991 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -11.758 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 0.777778 Total energy: -336.966341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.966341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.402048 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.107 local terms energy: -106.421922 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 0.822222 Total energy: -327.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711785 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.952 local terms energy: -84.941658 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -18.000 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 0.866667 Total energy: -295.451591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.451591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.826459 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.686 local terms energy: -96.892711 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 6.375 (S_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: 481 Temperature: 0.911111 Total energy: -262.369262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.369262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353244 (E_RNA) where: Base-Base interactions energy: -176.132 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.039 local terms energy: -90.182803 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 3.984 (S_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: 481 Temperature: 0.955556 Total energy: -261.681539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.681539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.320705 (E_RNA) where: Base-Base interactions energy: -184.363 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.357 local terms energy: -80.533972 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -268.939508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.939508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.766863 (E_RNA) where: Base-Base interactions energy: -196.629 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.346 local terms energy: -79.062177 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.600000 Total energy: -391.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702920 (E_RNA) where: Base-Base interactions energy: -278.938 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.041 local terms energy: -112.723664 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -31.134 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: 4 ===================================== Write number: 482 Temperature: 0.644444 Total energy: -353.677200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.677200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.856534 (E_RNA) where: Base-Base interactions energy: -258.005 where: short stacking energy: -93.454 Base-Backbone interact. energy: -1.596 local terms energy: -95.655785 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 0.688889 Total energy: -321.797096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.797096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.143090 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.404 local terms energy: -81.327875 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -9.155 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 0.733333 Total energy: -341.851874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.851874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.926551 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -95.696 Base-Backbone interact. energy: -1.391 local terms energy: -89.745183 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -16.890 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: 482 Temperature: 0.777778 Total energy: -321.344963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.344963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.997214 (E_RNA) where: Base-Base interactions energy: -238.115 where: short stacking energy: -93.733 Base-Backbone interact. energy: -0.741 local terms energy: -83.141270 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -19.700 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 0.822222 Total energy: -322.209651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.928775 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -101.398 Base-Backbone interact. energy: -1.395 local terms energy: -90.930698 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 0.866667 Total energy: -306.625728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.625728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912278 (E_RNA) where: Base-Base interactions energy: -218.638 where: short stacking energy: -83.530 Base-Backbone interact. energy: 0.183 local terms energy: -95.457128 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 7.287 (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: 6 ===================================== Write number: 482 Temperature: 0.911111 Total energy: -264.528818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.186872 (E_RNA) where: Base-Base interactions energy: -182.284 where: short stacking energy: -79.847 Base-Backbone interact. energy: -0.008 local terms energy: -86.894374 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 4.658 (S_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: 482 Temperature: 0.955556 Total energy: -271.315787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.315787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.106979 (E_RNA) where: Base-Base interactions energy: -195.898 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.138 local terms energy: -80.325600 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -260.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158620 (E_RNA) where: Base-Base interactions energy: -190.920 where: short stacking energy: -59.477 Base-Backbone interact. energy: -0.678 local terms energy: -72.054918 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.600000 Total energy: -390.690995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.690995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.891121 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.001 local terms energy: -115.893026 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -31.286 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: 4 ===================================== Write number: 483 Temperature: 0.644444 Total energy: -353.032849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.383895 (E_RNA) where: Base-Base interactions energy: -259.246 where: short stacking energy: -93.243 Base-Backbone interact. energy: 0.659 local terms energy: -96.586731 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 0.688889 Total energy: -326.325995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.325995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.442603 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.498 local terms energy: -88.881123 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -15.060 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: 3 ===================================== Write number: 483 Temperature: 0.733333 Total energy: -335.224044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.224044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956960 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.762 local terms energy: -90.586898 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -20.017 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 0.777778 Total energy: -347.329913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.329913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.382514 (E_RNA) where: Base-Base interactions energy: -250.726 where: short stacking energy: -94.493 Base-Backbone interact. energy: -1.142 local terms energy: -95.515186 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -17.234 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: 483 Temperature: 0.822222 Total energy: -324.505846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.505846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.611991 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -93.761 Base-Backbone interact. energy: -1.540 local terms energy: -100.083291 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 0.866667 Total energy: -314.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852835 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.458 local terms energy: -92.430623 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 7.434 (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: 5 ===================================== Write number: 483 Temperature: 0.911111 Total energy: -281.306037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.306037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.992284 (E_RNA) where: Base-Base interactions energy: -198.452 where: short stacking energy: -78.135 Base-Backbone interact. energy: -0.264 local terms energy: -87.499574 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 0.955556 Total energy: -265.405271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.811866 (E_RNA) where: Base-Base interactions energy: -177.491 where: short stacking energy: -76.504 Base-Backbone interact. energy: -0.010 local terms energy: -92.311261 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 4.407 (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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -267.437769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.437769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779497 (E_RNA) where: Base-Base interactions energy: -194.986 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.363 local terms energy: -74.571697 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.600000 Total energy: -388.888033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.888033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.153992 (E_RNA) where: Base-Base interactions energy: -270.775 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.577 local terms energy: -117.802199 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -31.726 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: 4 ===================================== Write number: 484 Temperature: 0.644444 Total energy: -355.747172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.747172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.831611 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -95.565 Base-Backbone interact. energy: -1.326 local terms energy: -92.607999 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 0.688889 Total energy: -337.898448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.485185 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.478 local terms energy: -89.630656 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.587 (S_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: 484 Temperature: 0.733333 Total energy: -327.684404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.684404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.855839 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.275 local terms energy: -84.120652 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -16.181 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: 2 ===================================== Write number: 484 Temperature: 0.777778 Total energy: -341.790341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.900633 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.580 local terms energy: -92.798859 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -14.996 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: 10 ===================================== Write number: 484 Temperature: 0.822222 Total energy: -330.355963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.355963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087215 (E_RNA) where: Base-Base interactions energy: -239.877 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.249 local terms energy: -100.464253 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 0.866667 Total energy: -306.282582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.247400 (E_RNA) where: Base-Base interactions energy: -217.920 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.330 local terms energy: -94.996960 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -23.255 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: 484 Temperature: 0.911111 Total energy: -287.696128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.537696 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.394 local terms energy: -89.651897 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 0.955556 Total energy: -278.562282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.562282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.945169 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -63.197 Base-Backbone interact. energy: 0.197 local terms energy: -79.567416 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -256.591587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.591587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.323736 (E_RNA) where: Base-Base interactions energy: -173.435 where: short stacking energy: -78.749 Base-Backbone interact. energy: -0.588 local terms energy: -87.301225 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 4.732 (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: 8 ===================================== Write number: 485 Temperature: 0.600000 Total energy: -391.909620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.062730 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.043 local terms energy: -114.069371 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -30.380 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: 4 ===================================== Write number: 485 Temperature: 0.644444 Total energy: -351.167189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.167189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.587528 (E_RNA) where: Base-Base interactions energy: -256.302 where: short stacking energy: -89.892 Base-Backbone interact. energy: -1.447 local terms energy: -95.496259 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 0.688889 Total energy: -336.083351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.814521 (E_RNA) where: Base-Base interactions energy: -246.920 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.715 local terms energy: -89.179503 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.731 (S_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: 485 Temperature: 0.733333 Total energy: -346.561716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.561716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883216 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -94.774 Base-Backbone interact. energy: -1.286 local terms energy: -89.981196 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -16.720 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 0.777778 Total energy: -327.892323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.892323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133340 (E_RNA) where: Base-Base interactions energy: -238.761 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.962 local terms energy: -88.410067 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -15.155 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: 485 Temperature: 0.822222 Total energy: -322.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552549 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.192 local terms energy: -97.205615 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 0.866667 Total energy: -317.362040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.362040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246281 (E_RNA) where: Base-Base interactions energy: -223.916 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.330 local terms energy: -101.000339 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 7.884 (S_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: 485 Temperature: 0.911111 Total energy: -292.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.877844 (E_RNA) where: Base-Base interactions energy: -212.589 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.183 local terms energy: -85.105600 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 5.384 (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: 485 Temperature: 0.955556 Total energy: -278.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.667511 (E_RNA) where: Base-Base interactions energy: -203.256 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.367 local terms energy: -83.039233 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -264.175021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.175021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.536236 (E_RNA) where: Base-Base interactions energy: -176.852 where: short stacking energy: -86.435 Base-Backbone interact. energy: -1.082 local terms energy: -92.602031 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 6.361 (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: 8 ===================================== Write number: 486 Temperature: 0.600000 Total energy: -389.136885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.136885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365739 (E_RNA) where: Base-Base interactions energy: -275.906 where: short stacking energy: -118.210 Base-Backbone interact. energy: -0.001 local terms energy: -113.458971 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -29.558 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: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.644444 Total energy: -348.646372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.646372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.021120 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -93.287 Base-Backbone interact. energy: 0.018 local terms energy: -95.086548 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 0.688889 Total energy: -349.596040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.596040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.657693 (E_RNA) where: Base-Base interactions energy: -255.143 where: short stacking energy: -93.596 Base-Backbone interact. energy: -1.052 local terms energy: -93.462993 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -14.785 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: 486 Temperature: 0.733333 Total energy: -339.291994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.291994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877571 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -92.741 Base-Backbone interact. energy: -1.141 local terms energy: -91.109542 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.586 (S_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: 486 Temperature: 0.777778 Total energy: -336.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.008863 (E_RNA) where: Base-Base interactions energy: -247.934 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.454 local terms energy: -95.962276 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 0.822222 Total energy: -326.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.524910 (E_RNA) where: Base-Base interactions energy: -236.496 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.317 local terms energy: -89.711769 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -16.005 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: 7 ===================================== Write number: 486 Temperature: 0.866667 Total energy: -307.939160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.939160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.792633 (E_RNA) where: Base-Base interactions energy: -219.246 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.309 local terms energy: -96.237960 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 7.853 (S_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: 486 Temperature: 0.911111 Total energy: -279.723923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.723923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.262121 (E_RNA) where: Base-Base interactions energy: -201.973 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.181 local terms energy: -82.107663 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -13.649 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 0.955556 Total energy: -278.398518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.076305 (E_RNA) where: Base-Base interactions energy: -194.674 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.280 local terms energy: -90.726769 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -245.029251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.751696 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.018 local terms energy: -70.587919 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -13.300 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: 8 ===================================== Write number: 487 Temperature: 0.600000 Total energy: -393.178600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.178600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356891 (E_RNA) where: Base-Base interactions energy: -274.366 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.000 local terms energy: -118.990823 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -30.828 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.644444 Total energy: -355.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.099594 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.706 local terms energy: -94.210778 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -16.597 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: 4 ===================================== Write number: 487 Temperature: 0.688889 Total energy: -349.058338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.058338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.424756 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -91.423 Base-Backbone interact. energy: -1.072 local terms energy: -94.536307 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 0.733333 Total energy: -346.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.010995 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -112.425 Base-Backbone interact. energy: -0.093 local terms energy: -104.642435 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 0.777778 Total energy: -325.415500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.415500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634645 (E_RNA) where: Base-Base interactions energy: -234.252 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.882 local terms energy: -90.602751 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 0.822222 Total energy: -317.622216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.622216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.677806 (E_RNA) where: Base-Base interactions energy: -227.891 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.206 local terms energy: -97.580587 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 8.056 (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: 9 ===================================== Write number: 487 Temperature: 0.866667 Total energy: -318.316997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.316997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.407436 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.681 local terms energy: -92.166256 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -18.446 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: 1 ===================================== Write number: 487 Temperature: 0.911111 Total energy: -290.685819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.954511 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -65.177 Base-Backbone interact. energy: 0.382 local terms energy: -92.369046 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 0.955556 Total energy: -282.001074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.001074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.902479 (E_RNA) where: Base-Base interactions energy: -200.953 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.231 local terms energy: -88.986632 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -246.659017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.659017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.199951 (E_RNA) where: Base-Base interactions energy: -173.188 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.004 local terms energy: -78.008393 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 4.541 (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: 8 ===================================== Write number: 488 Temperature: 0.600000 Total energy: -387.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.562682 (E_RNA) where: Base-Base interactions energy: -277.562 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.000 local terms energy: -110.000033 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -29.489 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: 488 Temperature: 0.644444 Total energy: -350.221617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.230710 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -93.103 Base-Backbone interact. energy: -1.232 local terms energy: -98.816266 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -16.175 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: 4 ===================================== Write number: 488 Temperature: 0.688889 Total energy: -344.980804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.980804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.131511 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -91.548 Base-Backbone interact. energy: -1.358 local terms energy: -96.222487 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 0.733333 Total energy: -339.016599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.016599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868766 (E_RNA) where: Base-Base interactions energy: -242.273 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.089 local terms energy: -104.242581 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 0.777778 Total energy: -331.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.535889 (E_RNA) where: Base-Base interactions energy: -233.348 where: short stacking energy: -89.761 Base-Backbone interact. energy: -1.137 local terms energy: -97.428437 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 0.822222 Total energy: -317.908835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.908835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.930836 (E_RNA) where: Base-Base interactions energy: -224.136 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.570 local terms energy: -99.224924 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 6.022 (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: 9 ===================================== Write number: 488 Temperature: 0.866667 Total energy: -320.533066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.533066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.705322 (E_RNA) where: Base-Base interactions energy: -230.658 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.673 local terms energy: -89.374467 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -16.591 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: 1 ===================================== Write number: 488 Temperature: 0.911111 Total energy: -295.581782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.581782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.538872 (E_RNA) where: Base-Base interactions energy: -209.118 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.394 local terms energy: -88.507278 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 1.957 (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: 6 ===================================== Write number: 488 Temperature: 0.955556 Total energy: -254.626431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.626431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.910218 (E_RNA) where: Base-Base interactions energy: -176.858 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.111 local terms energy: -82.940767 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 5.284 (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: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -272.547900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.547900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.654031 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.940 local terms energy: -87.247691 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.600000 Total energy: -388.817770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.817770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085901 (E_RNA) where: Base-Base interactions energy: -279.873 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.122 local terms energy: -109.520921 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.644444 Total energy: -357.500486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.500486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578134 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -94.243 Base-Backbone interact. energy: -1.065 local terms energy: -101.676167 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -17.038 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: 4 ===================================== Write number: 489 Temperature: 0.688889 Total energy: -358.829130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.829130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.207426 (E_RNA) where: Base-Base interactions energy: -259.842 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.978 local terms energy: -98.863350 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 0.733333 Total energy: -339.341749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.341749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.282332 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.668 local terms energy: -105.099950 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 0.777778 Total energy: -328.074244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.074244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.140144 (E_RNA) where: Base-Base interactions energy: -234.170 where: short stacking energy: -93.611 Base-Backbone interact. energy: -0.857 local terms energy: -93.112872 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.481 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: 7 ===================================== Write number: 489 Temperature: 0.822222 Total energy: -323.105535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.105535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.511626 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -97.255 Base-Backbone interact. energy: -0.353 local terms energy: -97.203896 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 6.406 (S_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: 489 Temperature: 0.866667 Total energy: -309.165372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364204 (E_RNA) where: Base-Base interactions energy: -227.488 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.740 local terms energy: -81.136418 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -16.607 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: 1 ===================================== Write number: 489 Temperature: 0.911111 Total energy: -297.168363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.168363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.755346 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -77.310 Base-Backbone interact. energy: 1.501 local terms energy: -80.450474 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 0.955556 Total energy: -256.001222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.001222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.000339 (E_RNA) where: Base-Base interactions energy: -172.661 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.531 local terms energy: -87.808445 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 4.999 (S_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: 489 Temperature: 1.000000 Total energy: -284.614384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.614384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.807081 (E_RNA) where: Base-Base interactions energy: -205.508 where: short stacking energy: -99.611 Base-Backbone interact. energy: -0.066 local terms energy: -89.053240 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.600000 Total energy: -396.865950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.865950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.931093 (E_RNA) where: Base-Base interactions energy: -284.439 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.000 local terms energy: -112.527268 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.065 (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: 2 ===================================== Write number: 490 Temperature: 0.644444 Total energy: -352.036334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.167898 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -99.215 Base-Backbone interact. energy: -1.649 local terms energy: -96.433069 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -19.093 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: 4 ===================================== Write number: 490 Temperature: 0.688889 Total energy: -352.552317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960626 (E_RNA) where: Base-Base interactions energy: -260.335 where: short stacking energy: -93.594 Base-Backbone interact. energy: -1.145 local terms energy: -91.480372 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -20.565 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 0.733333 Total energy: -336.563742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.563742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.927405 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.089 local terms energy: -103.046519 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 0.777778 Total energy: -331.609346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.609346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.708014 (E_RNA) where: Base-Base interactions energy: -236.265 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.166 local terms energy: -95.277034 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -19.399 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: 7 ===================================== Write number: 490 Temperature: 0.822222 Total energy: -324.329463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.329463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.010229 (E_RNA) where: Base-Base interactions energy: -223.490 where: short stacking energy: -95.759 Base-Backbone interact. energy: -1.083 local terms energy: -105.437064 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -24.899 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 0.866667 Total energy: -311.496168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.496168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.594350 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -91.959 Base-Backbone interact. energy: -1.280 local terms energy: -74.425730 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -16.917 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: 490 Temperature: 0.911111 Total energy: -306.361365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.361365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.039139 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -76.487 Base-Backbone interact. energy: -0.290 local terms energy: -84.188034 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 0.955556 Total energy: -283.184412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.184412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.687588 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.337 local terms energy: -82.474907 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -256.751578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.751578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.427495 (E_RNA) where: Base-Base interactions energy: -178.760 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.018 local terms energy: -84.649618 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 6.676 (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: 8 ===================================== Write number: 491 Temperature: 0.600000 Total energy: -392.926042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.926042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991185 (E_RNA) where: Base-Base interactions energy: -279.581 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.000 local terms energy: -113.445151 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.065 (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: 4 ===================================== Write number: 491 Temperature: 0.644444 Total energy: -354.019080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.019080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.244505 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -94.530 Base-Backbone interact. energy: -1.009 local terms energy: -92.384414 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -21.968 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 0.688889 Total energy: -349.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.519159 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -95.976 Base-Backbone interact. energy: -1.117 local terms energy: -93.156131 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -19.025 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: 10 ===================================== Write number: 491 Temperature: 0.733333 Total energy: -339.662515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.892418 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.246 local terms energy: -103.978483 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 0.777778 Total energy: -323.979249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.003151 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -97.653 Base-Backbone interact. energy: -1.022 local terms energy: -86.061307 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -20.477 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: 9 ===================================== Write number: 491 Temperature: 0.822222 Total energy: -324.113624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.113624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118599 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.627 local terms energy: -86.014757 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -17.147 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 0.866667 Total energy: -316.634486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.634486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.806660 (E_RNA) where: Base-Base interactions energy: -223.138 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.328 local terms energy: -99.341217 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 6.172 (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: 1 ===================================== Write number: 491 Temperature: 0.911111 Total energy: -318.293349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.293349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239769 (E_RNA) where: Base-Base interactions energy: -227.063 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.627 local terms energy: -92.688067 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 0.955556 Total energy: -286.031278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.031278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.141994 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -99.214 Base-Backbone interact. energy: 0.511 local terms energy: -80.020138 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -258.420790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.420790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.852964 (E_RNA) where: Base-Base interactions energy: -174.294 where: short stacking energy: -81.094 Base-Backbone interact. energy: -1.187 local terms energy: -90.371987 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 7.432 (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: 492 Temperature: 0.600000 Total energy: -391.239994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.297650 (E_RNA) where: Base-Base interactions energy: -278.623 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.001 local terms energy: -112.834213 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.644444 Total energy: -358.350862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.350862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.504397 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -95.389 Base-Backbone interact. energy: -0.626 local terms energy: -94.374961 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 0.688889 Total energy: -357.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441668 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.966 local terms energy: -97.915466 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -18.654 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: 10 ===================================== Write number: 492 Temperature: 0.733333 Total energy: -329.175872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.175872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.246411 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.023 local terms energy: -100.084516 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 0.777778 Total energy: -320.865641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.865641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.872011 (E_RNA) where: Base-Base interactions energy: -231.238 where: short stacking energy: -88.886 Base-Backbone interact. energy: -1.388 local terms energy: -88.246143 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -17.254 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: 3 ===================================== Write number: 492 Temperature: 0.822222 Total energy: -330.089302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.089302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.324981 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -94.162 Base-Backbone interact. energy: -1.905 local terms energy: -89.149871 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -20.807 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: 7, replica: 7 ===================================== Write number: 492 Temperature: 0.866667 Total energy: -318.596041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252574 (E_RNA) where: Base-Base interactions energy: -223.471 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.291 local terms energy: -99.490247 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 4.657 (S_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: 492 Temperature: 0.911111 Total energy: -314.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.313236 (E_RNA) where: Base-Base interactions energy: -229.753 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.309 local terms energy: -87.891822 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 0.955556 Total energy: -297.076685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475336 (E_RNA) where: Base-Base interactions energy: -213.026 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.216 local terms energy: -93.420851 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -262.199525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.801268 (E_RNA) where: Base-Base interactions energy: -187.532 where: short stacking energy: -84.431 Base-Backbone interact. energy: -0.002 local terms energy: -82.267433 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -20.802 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.600000 Total energy: -390.673142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.673142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.712024 (E_RNA) where: Base-Base interactions energy: -276.964 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.239 local terms energy: -113.845557 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.644444 Total energy: -355.848172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.848172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.883189 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.774 local terms energy: -95.555608 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -18.569 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: 4 ===================================== Write number: 493 Temperature: 0.688889 Total energy: -352.154251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.355531 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -91.611 Base-Backbone interact. energy: -1.212 local terms energy: -94.713120 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 0.733333 Total energy: -323.533056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.533056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.713433 (E_RNA) where: Base-Base interactions energy: -231.260 where: short stacking energy: -93.546 Base-Backbone interact. energy: -1.002 local terms energy: -91.451681 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -15.439 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: 493 Temperature: 0.777778 Total energy: -333.060451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.060451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992024 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.033 local terms energy: -104.053903 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 0.822222 Total energy: -319.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.570218 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.396 local terms energy: -90.147623 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 5.191 (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: 3 ===================================== Write number: 493 Temperature: 0.866667 Total energy: -318.298982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.817135 (E_RNA) where: Base-Base interactions energy: -230.586 where: short stacking energy: -92.844 Base-Backbone interact. energy: 0.821 local terms energy: -89.051917 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -19.248 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: 1 ===================================== Write number: 493 Temperature: 0.911111 Total energy: -305.770219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.770219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505948 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.270 local terms energy: -84.220654 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 0.955556 Total energy: -299.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.137485 (E_RNA) where: Base-Base interactions energy: -207.361 where: short stacking energy: -98.521 Base-Backbone interact. energy: 0.823 local terms energy: -102.830641 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -265.471263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.471263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.156383 (E_RNA) where: Base-Base interactions energy: -184.186 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.010 local terms energy: -87.961038 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 6.685 (S_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: 494 Temperature: 0.600000 Total energy: -392.335602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.352100 (E_RNA) where: Base-Base interactions energy: -276.541 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.000 local terms energy: -115.810282 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.682 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: 2 ===================================== Write number: 494 Temperature: 0.644444 Total energy: -352.918923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.918923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.080313 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.415 local terms energy: -95.674637 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -18.087 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: 4 ===================================== Write number: 494 Temperature: 0.688889 Total energy: -350.034580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.252228 (E_RNA) where: Base-Base interactions energy: -256.506 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.959 local terms energy: -92.787723 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -20.556 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: 494 Temperature: 0.733333 Total energy: -320.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.401467 (E_RNA) where: Base-Base interactions energy: -234.176 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.438 local terms energy: -85.786954 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -15.433 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: 7 ===================================== Write number: 494 Temperature: 0.777778 Total energy: -322.611853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466204 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.501 local terms energy: -101.055937 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -22.760 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 0.822222 Total energy: -327.193505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.193084 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.029 local terms energy: -101.541746 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 0.866667 Total energy: -307.326830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.326830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.715683 (E_RNA) where: Base-Base interactions energy: -225.230 where: short stacking energy: -94.961 Base-Backbone interact. energy: -1.092 local terms energy: -81.393453 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -18.163 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 0.911111 Total energy: -294.663741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.663741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.157226 (E_RNA) where: Base-Base interactions energy: -209.705 where: short stacking energy: -76.321 Base-Backbone interact. energy: 0.594 local terms energy: -89.517766 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 0.955556 Total energy: -268.310124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.310124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.374821 (E_RNA) where: Base-Base interactions energy: -192.382 where: short stacking energy: -80.090 Base-Backbone interact. energy: -1.038 local terms energy: -82.954887 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 8.065 (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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -253.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.664761 (E_RNA) where: Base-Base interactions energy: -171.356 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.019 local terms energy: -88.288977 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -18.286 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.600000 Total energy: -392.847926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.847926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.847926 (E_RNA) where: Base-Base interactions energy: -275.355 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.238 local terms energy: -117.459853 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.644444 Total energy: -350.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.284905 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.782 local terms energy: -93.025773 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 0.688889 Total energy: -345.370852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.370852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.410976 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -90.465 Base-Backbone interact. energy: -1.499 local terms energy: -96.268300 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -17.512 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: 495 Temperature: 0.733333 Total energy: -324.127447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.127447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.516480 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.879 local terms energy: -92.576582 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 4.389 (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: 9 ===================================== Write number: 495 Temperature: 0.777778 Total energy: -318.792991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.936822 (E_RNA) where: Base-Base interactions energy: -227.881 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.766 local terms energy: -90.290484 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -16.187 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: 10 ===================================== Write number: 495 Temperature: 0.822222 Total energy: -330.635202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.635202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.427310 (E_RNA) where: Base-Base interactions energy: -235.218 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.008 local terms energy: -102.413315 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 0.866667 Total energy: -321.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.109027 (E_RNA) where: Base-Base interactions energy: -241.965 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.754 local terms energy: -79.389441 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -21.353 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 0.911111 Total energy: -285.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914433 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -81.723 Base-Backbone interact. energy: 0.324 local terms energy: -92.369049 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 7.298 (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: 1 ===================================== Write number: 495 Temperature: 0.955556 Total energy: -293.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.569169 (E_RNA) where: Base-Base interactions energy: -207.472 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.394 local terms energy: -91.079142 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -242.401960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.401960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.927078 (E_RNA) where: Base-Base interactions energy: -170.180 where: short stacking energy: -77.242 Base-Backbone interact. energy: 0.654 local terms energy: -80.400397 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -18.518 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.600000 Total energy: -392.607270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.607270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650535 (E_RNA) where: Base-Base interactions energy: -273.265 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.041 local terms energy: -119.411088 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.043 (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: 4 ===================================== Write number: 496 Temperature: 0.644444 Total energy: -351.573886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.573886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903712 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.879 local terms energy: -96.778179 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 0.688889 Total energy: -352.305332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.305332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.368271 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.354 local terms energy: -97.161821 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -16.787 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: 7 ===================================== Write number: 496 Temperature: 0.733333 Total energy: -326.249518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.249518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.785476 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -90.833 Base-Backbone interact. energy: -0.225 local terms energy: -103.017470 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 6.536 (S_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: 496 Temperature: 0.777778 Total energy: -334.192348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.192348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.231020 (E_RNA) where: Base-Base interactions energy: -237.007 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.043 local terms energy: -104.061894 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 0.822222 Total energy: -316.606450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.606450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.764280 (E_RNA) where: Base-Base interactions energy: -234.635 where: short stacking energy: -91.878 Base-Backbone interact. energy: -1.898 local terms energy: -80.230964 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -15.438 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: 496 Temperature: 0.866667 Total energy: -323.783774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.662294 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.020 local terms energy: -79.292266 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.879 (S_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: 0.911111 Total energy: -295.866094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.866094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.637362 (E_RNA) where: Base-Base interactions energy: -205.199 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.551 local terms energy: -96.887203 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 6.771 (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: 6 ===================================== Write number: 496 Temperature: 0.955556 Total energy: -260.925382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.925382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.705616 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.526 local terms energy: -79.507371 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -17.343 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -274.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.419915 (E_RNA) where: Base-Base interactions energy: -203.271 where: short stacking energy: -77.079 Base-Backbone interact. energy: -0.456 local terms energy: -74.449776 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.600000 Total energy: -391.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.264740 (E_RNA) where: Base-Base interactions energy: -278.926 where: short stacking energy: -123.132 Base-Backbone interact. energy: -0.001 local terms energy: -112.337676 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -30.898 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: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.644444 Total energy: -355.322633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.322633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657301 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -96.347 Base-Backbone interact. energy: -1.037 local terms energy: -89.954647 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 0.688889 Total energy: -344.289139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.289139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.437793 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -92.432 Base-Backbone interact. energy: -1.177 local terms energy: -91.068600 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -14.827 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: 497 Temperature: 0.733333 Total energy: -331.613737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.613737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.551548 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.703 local terms energy: -105.347560 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 0.777778 Total energy: -331.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.445320 (E_RNA) where: Base-Base interactions energy: -234.752 where: short stacking energy: -91.704 Base-Backbone interact. energy: 0.223 local terms energy: -102.916060 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -25.862 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 0.822222 Total energy: -333.662966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.662966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.590101 (E_RNA) where: Base-Base interactions energy: -242.307 where: short stacking energy: -97.386 Base-Backbone interact. energy: -0.461 local terms energy: -91.821978 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.927 (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: 9 ===================================== Write number: 497 Temperature: 0.866667 Total energy: -311.343941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.343941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.736909 (E_RNA) where: Base-Base interactions energy: -218.026 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.621 local terms energy: -93.089853 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.393 (S_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: 0.911111 Total energy: -305.412222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.412222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.357005 (E_RNA) where: Base-Base interactions energy: -207.331 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.650 local terms energy: -103.375188 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 5.945 (S_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: 497 Temperature: 0.955556 Total energy: -267.838215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.838215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672878 (E_RNA) where: Base-Base interactions energy: -187.704 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.390 local terms energy: -89.578246 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 9.835 (S_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: 497 Temperature: 1.000000 Total energy: -276.880703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.880703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.364921 (E_RNA) where: Base-Base interactions energy: -206.036 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.160 local terms energy: -75.875226 where: bonds (distance) C4'-P energy: -6.993 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.600000 Total energy: -395.952833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.952833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041339 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.211 local terms energy: -113.608613 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.644444 Total energy: -357.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973672 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.674 local terms energy: -95.136959 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 0.688889 Total energy: -346.227508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256104 (E_RNA) where: Base-Base interactions energy: -251.743 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.232 local terms energy: -94.281062 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -16.273 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: 10 ===================================== Write number: 498 Temperature: 0.733333 Total energy: -332.137797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.137797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.653473 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -99.090 Base-Backbone interact. energy: -0.002 local terms energy: -106.023752 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 0.777778 Total energy: -324.436904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.436904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.793005 (E_RNA) where: Base-Base interactions energy: -236.921 where: short stacking energy: -96.477 Base-Backbone interact. energy: 0.612 local terms energy: -89.483721 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 1.356 (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: 498 Temperature: 0.822222 Total energy: -316.595587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.595587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.100598 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.284 local terms energy: -91.023261 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 5.505 (S_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: 498 Temperature: 0.866667 Total energy: -295.729961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.729961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656589 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.300 local terms energy: -103.213705 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 6.927 (S_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: 498 Temperature: 0.911111 Total energy: -310.304156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.427440 (E_RNA) where: Base-Base interactions energy: -221.594 where: short stacking energy: -82.923 Base-Backbone interact. energy: 0.003 local terms energy: -88.836069 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -16.643 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: 1 ===================================== Write number: 498 Temperature: 0.955556 Total energy: -279.823848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.823848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.052374 (E_RNA) where: Base-Base interactions energy: -208.943 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.635 local terms energy: -74.761145 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -260.748033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.748033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158870 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.048 local terms energy: -87.464341 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 7.411 (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: 8 ===================================== Write number: 499 Temperature: 0.600000 Total energy: -395.484465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.484465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.521800 (E_RNA) where: Base-Base interactions energy: -281.819 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.001 local terms energy: -113.998424 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.644444 Total energy: -361.771317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063072 (E_RNA) where: Base-Base interactions energy: -262.612 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.879 local terms energy: -99.369657 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 0.688889 Total energy: -343.346719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.346719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.411574 (E_RNA) where: Base-Base interactions energy: -250.977 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.836 local terms energy: -91.598496 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.693 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: 10 ===================================== Write number: 499 Temperature: 0.733333 Total energy: -338.546772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.546772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.759747 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.077 local terms energy: -109.501140 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 0.777778 Total energy: -330.177517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.192076 (E_RNA) where: Base-Base interactions energy: -239.667 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.650 local terms energy: -90.874881 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -21.528 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: 6, replica: 5 ===================================== Write number: 499 Temperature: 0.822222 Total energy: -300.540226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.540226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.011637 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -96.011 Base-Backbone interact. energy: -0.968 local terms energy: -97.130188 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 5.471 (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: 7 ===================================== Write number: 499 Temperature: 0.866667 Total energy: -312.591374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.591374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368658 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.569 local terms energy: -94.626731 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 5.777 (S_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: 499 Temperature: 0.911111 Total energy: -308.245203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.274119 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.843 local terms energy: -87.087716 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -14.656 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 0.955556 Total energy: -273.910387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.910387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.190312 (E_RNA) where: Base-Base interactions energy: -199.431 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.885 local terms energy: -78.068898 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -260.658693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.658693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911177 (E_RNA) where: Base-Base interactions energy: -180.065 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.020 local terms energy: -86.826272 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -21.014 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: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.600000 Total energy: -393.046592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077253 (E_RNA) where: Base-Base interactions energy: -278.615 where: short stacking energy: -124.358 Base-Backbone interact. energy: -0.360 local terms energy: -114.102252 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -29.208 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: 4 ===================================== Write number: 500 Temperature: 0.644444 Total energy: -353.153257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.153257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.397149 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -93.225 Base-Backbone interact. energy: -1.107 local terms energy: -92.021231 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 0.688889 Total energy: -340.860304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.860304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.592172 (E_RNA) where: Base-Base interactions energy: -241.740 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.137 local terms energy: -106.075024 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 0.733333 Total energy: -346.972321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.972321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027129 (E_RNA) where: Base-Base interactions energy: -253.312 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.639 local terms energy: -93.075927 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -19.355 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: 500 Temperature: 0.777778 Total energy: -325.418910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.511298 (E_RNA) where: Base-Base interactions energy: -235.656 where: short stacking energy: -92.737 Base-Backbone interact. energy: 0.289 local terms energy: -91.143953 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 1.092 (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: 500 Temperature: 0.822222 Total energy: -301.928035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.928035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.302278 (E_RNA) where: Base-Base interactions energy: -213.722 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.436 local terms energy: -94.222343 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 0.866667 Total energy: -319.468254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.468254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.551434 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.386 local terms energy: -90.967328 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -14.819 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: 7 ===================================== Write number: 500 Temperature: 0.911111 Total energy: -305.207246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.207246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.452821 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.173 local terms energy: -90.578273 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -21.641 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 0.955556 Total energy: -273.445267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.445267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.364236 (E_RNA) where: Base-Base interactions energy: -187.714 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.334 local terms energy: -92.316438 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 6.919 (S_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: 500 Temperature: 1.000000 Total energy: -280.880784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.880784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.259401 (E_RNA) where: Base-Base interactions energy: -200.354 where: short stacking energy: -63.558 Base-Backbone interact. energy: -0.708 local terms energy: -83.242509 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.600000 Total energy: -395.356752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.414582 (E_RNA) where: Base-Base interactions energy: -278.010 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.238 local terms energy: -117.166884 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -30.557 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: 4 ===================================== Write number: 501 Temperature: 0.644444 Total energy: -356.020157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.020157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.206346 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -92.429 Base-Backbone interact. energy: -1.092 local terms energy: -96.076680 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 0.688889 Total energy: -345.715551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.715551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.079458 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.129 local terms energy: -100.755715 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 0.733333 Total energy: -348.103021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.103021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.140047 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -90.281 Base-Backbone interact. energy: -1.142 local terms energy: -98.192822 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.265 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: 3 ===================================== Write number: 501 Temperature: 0.777778 Total energy: -319.344499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.344499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.874858 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -91.658 Base-Backbone interact. energy: 0.385 local terms energy: -85.100935 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -20.414 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: 6, replica: 9 ===================================== Write number: 501 Temperature: 0.822222 Total energy: -311.806843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.806843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.064147 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.553 local terms energy: -83.180227 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -16.321 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: 5 ===================================== Write number: 501 Temperature: 0.866667 Total energy: -311.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.864935 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.012 local terms energy: -104.988759 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 6.930 (S_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: 501 Temperature: 0.911111 Total energy: -301.944627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.944627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.120827 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -84.202 Base-Backbone interact. energy: -1.042 local terms energy: -83.300674 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 5.176 (S_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: 501 Temperature: 0.955556 Total energy: -294.838381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.838381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.308197 (E_RNA) where: Base-Base interactions energy: -195.132 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.038 local terms energy: -105.138989 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 5.470 (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: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -262.565568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.612931 (E_RNA) where: Base-Base interactions energy: -193.931 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.297 local terms energy: -74.477335 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 502 Temperature: 0.600000 Total energy: -389.364871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.364871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460492 (E_RNA) where: Base-Base interactions energy: -278.848 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.000 local terms energy: -110.626165 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 502 Temperature: 0.644444 Total energy: -351.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.801036 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -90.720 Base-Backbone interact. energy: -1.494 local terms energy: -95.894417 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -20.340 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: 502 Temperature: 0.688889 Total energy: -352.899898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.899898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.036057 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -97.539 Base-Backbone interact. energy: -1.182 local terms energy: -95.572573 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -18.609 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: 10 ===================================== Write number: 502 Temperature: 0.733333 Total energy: -340.342734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.342734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.967856 (E_RNA) where: Base-Base interactions energy: -238.887 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.584 local terms energy: -108.539942 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 502 Temperature: 0.777778 Total energy: -312.154715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.154715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.331422 (E_RNA) where: Base-Base interactions energy: -234.007 where: short stacking energy: -94.792 Base-Backbone interact. energy: 0.227 local terms energy: -79.550959 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 1.177 (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: 9 ===================================== Write number: 502 Temperature: 0.822222 Total energy: -317.004387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.004387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.514666 (E_RNA) where: Base-Base interactions energy: -225.483 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.640 local terms energy: -91.391326 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -15.758 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: 7, replica: 7 ===================================== Write number: 502 Temperature: 0.866667 Total energy: -308.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276459 (E_RNA) where: Base-Base interactions energy: -221.083 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.153 local terms energy: -93.041082 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 6.104 (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: 5 ===================================== Write number: 502 Temperature: 0.911111 Total energy: -313.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.388280 (E_RNA) where: Base-Base interactions energy: -217.709 where: short stacking energy: -99.584 Base-Backbone interact. energy: 0.018 local terms energy: -102.697481 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 6.542 (S_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: 502 Temperature: 0.955556 Total energy: -303.634885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.634885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.795784 (E_RNA) where: Base-Base interactions energy: -205.636 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.057 local terms energy: -103.102538 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 5.161 (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: 1 ===================================== Write number: 502 Temperature: 1.000000 Total energy: -272.268200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.801597 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.250 local terms energy: -80.484466 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 503 Temperature: 0.600000 Total energy: -393.981069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.997915 (E_RNA) where: Base-Base interactions energy: -275.052 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.000 local terms energy: -118.945551 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -29.754 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: 503 Temperature: 0.644444 Total energy: -355.951217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.951217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.072688 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -97.182 Base-Backbone interact. energy: 0.121 local terms energy: -94.636244 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -19.068 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: 4 ===================================== Write number: 503 Temperature: 0.688889 Total energy: -351.007031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.007031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.407226 (E_RNA) where: Base-Base interactions energy: -257.345 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.235 local terms energy: -94.231320 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 503 Temperature: 0.733333 Total energy: -342.479098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.479098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.446105 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.479 local terms energy: -104.179075 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 6.967 (S_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: 503 Temperature: 0.777778 Total energy: -324.627539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.627539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.172259 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.888 local terms energy: -88.751693 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 1.545 (S_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: 503 Temperature: 0.822222 Total energy: -307.965375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.965375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.642920 (E_RNA) where: Base-Base interactions energy: -216.202 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.334 local terms energy: -97.107068 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 5.678 (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: 9 ===================================== Write number: 503 Temperature: 0.866667 Total energy: -313.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.189676 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.499 local terms energy: -81.968470 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -12.920 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: 8, replica: 6 ===================================== Write number: 503 Temperature: 0.911111 Total energy: -301.399001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.399001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.112627 (E_RNA) where: Base-Base interactions energy: -206.892 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.057 local terms energy: -99.163378 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 4.714 (S_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: 503 Temperature: 0.955556 Total energy: -295.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.090715 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.083 local terms energy: -93.411564 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 503 Temperature: 1.000000 Total energy: -270.220746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555870 (E_RNA) where: Base-Base interactions energy: -187.446 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.165 local terms energy: -86.944921 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 4.335 (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: 8 ===================================== Write number: 504 Temperature: 0.600000 Total energy: -397.095384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.095384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.323343 (E_RNA) where: Base-Base interactions energy: -280.726 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.165 local terms energy: -116.432020 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -31.721 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: 2 ===================================== Write number: 504 Temperature: 0.644444 Total energy: -351.497699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.497699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.733734 (E_RNA) where: Base-Base interactions energy: -252.845 where: short stacking energy: -96.180 Base-Backbone interact. energy: 0.132 local terms energy: -99.020458 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -19.339 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: 10 ===================================== Write number: 504 Temperature: 0.688889 Total energy: -355.958791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.958791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.638417 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.189 local terms energy: -110.054027 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -25.014 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: 4, replica: 4 ===================================== Write number: 504 Temperature: 0.733333 Total energy: -353.335414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.335414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610117 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.936 local terms energy: -88.838610 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 504 Temperature: 0.777778 Total energy: -326.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049515 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -90.764 Base-Backbone interact. energy: -0.583 local terms energy: -101.386110 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.290 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: 3 ===================================== Write number: 504 Temperature: 0.822222 Total energy: -323.656096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.656096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264870 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.450 local terms energy: -79.819225 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -20.681 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: 7, replica: 6 ===================================== Write number: 504 Temperature: 0.866667 Total energy: -316.438304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.438304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.402070 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.182 local terms energy: -102.602033 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 5.964 (S_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: 504 Temperature: 0.911111 Total energy: -310.776861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.776861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857456 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.498 local terms energy: -81.497637 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -12.899 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: 504 Temperature: 0.955556 Total energy: -294.155153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.155153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054111 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -89.802 Base-Backbone interact. energy: 1.217 local terms energy: -97.302079 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 504 Temperature: 1.000000 Total energy: -275.134400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.962590 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -69.539 Base-Backbone interact. energy: 0.728 local terms energy: -86.411298 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 505 Temperature: 0.600000 Total energy: -393.863211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.863211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.868735 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.000 local terms energy: -112.417134 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -30.486 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: 10 ===================================== Write number: 505 Temperature: 0.644444 Total energy: -353.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.654405 (E_RNA) where: Base-Base interactions energy: -251.555 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.753 local terms energy: -108.346041 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 7.284 (S_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: 505 Temperature: 0.688889 Total energy: -351.985126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.985126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126071 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -94.783 Base-Backbone interact. energy: -1.244 local terms energy: -92.951863 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -18.918 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: 4, replica: 4 ===================================== Write number: 505 Temperature: 0.733333 Total energy: -343.509659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.738686 (E_RNA) where: Base-Base interactions energy: -258.190 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.641 local terms energy: -84.908079 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -20.702 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: 5, replica: 7 ===================================== Write number: 505 Temperature: 0.777778 Total energy: -322.792000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.792000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742076 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.233 local terms energy: -103.748704 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -24.407 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: 6, replica: 3 ===================================== Write number: 505 Temperature: 0.822222 Total energy: -328.114486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.114486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.395627 (E_RNA) where: Base-Base interactions energy: -237.874 where: short stacking energy: -96.243 Base-Backbone interact. energy: 0.313 local terms energy: -91.833979 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 1.281 (S_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: 505 Temperature: 0.866667 Total energy: -290.755448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.755448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.774806 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.256 local terms energy: -99.056872 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 8.019 (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: 9 ===================================== Write number: 505 Temperature: 0.911111 Total energy: -310.197393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.197393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.257177 (E_RNA) where: Base-Base interactions energy: -225.861 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.552 local terms energy: -83.844130 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -14.078 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: 5 ===================================== Write number: 505 Temperature: 0.955556 Total energy: -286.686983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.686983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655627 (E_RNA) where: Base-Base interactions energy: -202.646 where: short stacking energy: -84.083 Base-Backbone interact. energy: 1.063 local terms energy: -90.073210 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 4.969 (S_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: 505 Temperature: 1.000000 Total energy: -261.497585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.497585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126735 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.946 local terms energy: -72.796833 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 506 Temperature: 0.600000 Total energy: -391.252970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.492214 (E_RNA) where: Base-Base interactions energy: -275.890 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.074 local terms energy: -115.528579 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -31.991 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: 10 ===================================== Write number: 506 Temperature: 0.644444 Total energy: -356.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868201 (E_RNA) where: Base-Base interactions energy: -257.001 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.377 local terms energy: -108.006101 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 506 Temperature: 0.688889 Total energy: -356.243144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.243144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.407227 (E_RNA) where: Base-Base interactions energy: -261.381 where: short stacking energy: -94.840 Base-Backbone interact. energy: -1.769 local terms energy: -93.257310 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -20.228 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: 2 ===================================== Write number: 506 Temperature: 0.733333 Total energy: -353.019037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.019037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.156801 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.809 local terms energy: -92.115897 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -18.641 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: 7 ===================================== Write number: 506 Temperature: 0.777778 Total energy: -329.337120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.337120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629202 (E_RNA) where: Base-Base interactions energy: -232.889 where: short stacking energy: -95.661 Base-Backbone interact. energy: -0.271 local terms energy: -102.468516 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -22.156 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: 6, replica: 3 ===================================== Write number: 506 Temperature: 0.822222 Total energy: -319.288279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.288279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.616591 (E_RNA) where: Base-Base interactions energy: -228.874 where: short stacking energy: -90.973 Base-Backbone interact. energy: -0.916 local terms energy: -90.826546 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 1.328 (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: 9 ===================================== Write number: 506 Temperature: 0.866667 Total energy: -325.628490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.628490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.628490 (E_RNA) where: Base-Base interactions energy: -234.817 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.706 local terms energy: -90.106204 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -19.499 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: 506 Temperature: 0.911111 Total energy: -292.503972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.503972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.669162 (E_RNA) where: Base-Base interactions energy: -207.982 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.077 local terms energy: -91.610394 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 7.165 (S_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: 506 Temperature: 0.955556 Total energy: -282.507629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.507629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.401676 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.135 local terms energy: -90.734428 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 506 Temperature: 1.000000 Total energy: -260.965641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.965641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.111219 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -69.546 Base-Backbone interact. energy: -0.533 local terms energy: -78.670028 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 507 Temperature: 0.600000 Total energy: -392.586467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.586467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650650 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.289 local terms energy: -113.934842 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -31.427 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: 4 ===================================== Write number: 507 Temperature: 0.644444 Total energy: -360.372177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.372177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.777287 (E_RNA) where: Base-Base interactions energy: -263.674 where: short stacking energy: -96.618 Base-Backbone interact. energy: -2.099 local terms energy: -96.159570 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 507 Temperature: 0.688889 Total energy: -349.731496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.731496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.537877 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.233 local terms energy: -103.339574 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 507 Temperature: 0.733333 Total energy: -348.578794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.653323 (E_RNA) where: Base-Base interactions energy: -257.066 where: short stacking energy: -95.381 Base-Backbone interact. energy: -0.813 local terms energy: -90.773919 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -17.789 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: 7 ===================================== Write number: 507 Temperature: 0.777778 Total energy: -324.253429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.253429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.278379 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.844 local terms energy: -96.785911 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -21.344 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: 6, replica: 3 ===================================== Write number: 507 Temperature: 0.822222 Total energy: -322.459688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.459688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.432234 (E_RNA) where: Base-Base interactions energy: -238.512 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.624 local terms energy: -84.296612 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.973 (S_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: 0.866667 Total energy: -319.166827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.166827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639704 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.477 local terms energy: -86.626091 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -16.159 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: 8, replica: 6 ===================================== Write number: 507 Temperature: 0.911111 Total energy: -286.482138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.931064 (E_RNA) where: Base-Base interactions energy: -193.264 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.678 local terms energy: -97.988292 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 5.449 (S_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: 507 Temperature: 0.955556 Total energy: -284.164365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.164365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001888 (E_RNA) where: Base-Base interactions energy: -204.099 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.588 local terms energy: -86.314766 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 6.838 (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: 507 Temperature: 1.000000 Total energy: -271.645163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.863245 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -76.928 Base-Backbone interact. energy: -0.147 local terms energy: -83.402904 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 508 Temperature: 0.600000 Total energy: -390.303664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330807 (E_RNA) where: Base-Base interactions energy: -269.547 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.279 local terms energy: -120.595861 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 508 Temperature: 0.644444 Total energy: -350.986249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.986249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.140959 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.835 local terms energy: -88.599157 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -18.869 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: 508 Temperature: 0.688889 Total energy: -354.627742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797163 (E_RNA) where: Base-Base interactions energy: -256.460 where: short stacking energy: -95.330 Base-Backbone interact. energy: -1.059 local terms energy: -97.277610 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -18.915 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: 508 Temperature: 0.733333 Total energy: -343.344691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.344691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.388303 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.091 local terms energy: -101.768471 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 508 Temperature: 0.777778 Total energy: -331.281884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.281884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.339264 (E_RNA) where: Base-Base interactions energy: -244.372 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.704 local terms energy: -87.263155 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -21.253 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: 6, replica: 7 ===================================== Write number: 508 Temperature: 0.822222 Total energy: -321.577407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.577407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.007985 (E_RNA) where: Base-Base interactions energy: -233.423 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.315 local terms energy: -93.270357 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 5.431 (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: 9 ===================================== Write number: 508 Temperature: 0.866667 Total energy: -312.436466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.576475 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.300 local terms energy: -93.702579 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -15.725 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: 6 ===================================== Write number: 508 Temperature: 0.911111 Total energy: -299.351068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.351068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.492567 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.018 local terms energy: -100.638177 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -24.768 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: 9, replica: 1 ===================================== Write number: 508 Temperature: 0.955556 Total energy: -280.984522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.984522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.256344 (E_RNA) where: Base-Base interactions energy: -196.119 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.239 local terms energy: -89.149484 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 508 Temperature: 1.000000 Total energy: -294.263548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.248465 (E_RNA) where: Base-Base interactions energy: -200.741 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.240 local terms energy: -99.267716 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 5.985 (S_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: 509 Temperature: 0.600000 Total energy: -389.748217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.748217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771382 (E_RNA) where: Base-Base interactions energy: -280.482 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.000 local terms energy: -109.289316 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -31.298 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: 2 ===================================== Write number: 509 Temperature: 0.644444 Total energy: -359.299728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.299728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.672412 (E_RNA) where: Base-Base interactions energy: -257.990 where: short stacking energy: -96.179 Base-Backbone interact. energy: -2.007 local terms energy: -99.674672 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -18.194 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: 3, replica: 4 ===================================== Write number: 509 Temperature: 0.688889 Total energy: -349.220677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.471008 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -94.834 Base-Backbone interact. energy: -2.311 local terms energy: -90.192028 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 509 Temperature: 0.733333 Total energy: -333.869048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.869048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236039 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.492 local terms energy: -108.448936 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 509 Temperature: 0.777778 Total energy: -325.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.041854 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.563 local terms energy: -89.063938 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 1.042 (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: 7 ===================================== Write number: 509 Temperature: 0.822222 Total energy: -326.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722225 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.493 local terms energy: -92.929594 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 6.225 (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: 9 ===================================== Write number: 509 Temperature: 0.866667 Total energy: -312.154151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.154151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.299270 (E_RNA) where: Base-Base interactions energy: -222.773 where: short stacking energy: -86.161 Base-Backbone interact. energy: -0.519 local terms energy: -89.007409 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -16.578 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: 1 ===================================== Write number: 509 Temperature: 0.911111 Total energy: -286.329100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218010 (E_RNA) where: Base-Base interactions energy: -198.278 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.033 local terms energy: -91.351350 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 2.889 (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: 6 ===================================== Write number: 509 Temperature: 0.955556 Total energy: -293.336338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.336338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.997008 (E_RNA) where: Base-Base interactions energy: -211.287 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.506 local terms energy: -86.204691 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 4.661 (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: 5 ===================================== Write number: 509 Temperature: 1.000000 Total energy: -284.793344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.793344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918825 (E_RNA) where: Base-Base interactions energy: -197.882 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.318 local terms energy: -95.812492 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 510 Temperature: 0.600000 Total energy: -390.716983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.994257 (E_RNA) where: Base-Base interactions energy: -276.017 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.000 local terms energy: -114.976655 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -32.092 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: 2, replica: 2 ===================================== Write number: 510 Temperature: 0.644444 Total energy: -354.735111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.747671 (E_RNA) where: Base-Base interactions energy: -257.423 where: short stacking energy: -95.971 Base-Backbone interact. energy: -1.081 local terms energy: -96.243255 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -19.394 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: 10 ===================================== Write number: 510 Temperature: 0.688889 Total energy: -342.639966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.639966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.464899 (E_RNA) where: Base-Base interactions energy: -249.645 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.225 local terms energy: -102.147128 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 510 Temperature: 0.733333 Total energy: -345.677262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.677262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.203042 (E_RNA) where: Base-Base interactions energy: -254.651 where: short stacking energy: -95.239 Base-Backbone interact. energy: -1.711 local terms energy: -90.005985 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 510 Temperature: 0.777778 Total energy: -333.123134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.123134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912707 (E_RNA) where: Base-Base interactions energy: -240.329 where: short stacking energy: -96.331 Base-Backbone interact. energy: -1.388 local terms energy: -92.195155 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.790 (S_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: 510 Temperature: 0.822222 Total energy: -320.956660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.956660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.487720 (E_RNA) where: Base-Base interactions energy: -231.740 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.508 local terms energy: -96.239836 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 7.531 (S_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: 510 Temperature: 0.866667 Total energy: -316.287726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.287726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.399088 (E_RNA) where: Base-Base interactions energy: -234.578 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.569 local terms energy: -81.251716 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -15.386 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: 1 ===================================== Write number: 510 Temperature: 0.911111 Total energy: -277.004348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.004348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.012316 (E_RNA) where: Base-Base interactions energy: -197.499 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.103 local terms energy: -84.998769 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 510 Temperature: 0.955556 Total energy: -279.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.733402 (E_RNA) where: Base-Base interactions energy: -187.279 where: short stacking energy: -83.422 Base-Backbone interact. energy: -0.270 local terms energy: -102.184473 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 10.343 (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: 6 ===================================== Write number: 510 Temperature: 1.000000 Total energy: -276.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529603 (E_RNA) where: Base-Base interactions energy: -204.215 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.204 local terms energy: -80.110093 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 7.711 (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: 8 ===================================== Write number: 511 Temperature: 0.600000 Total energy: -391.807853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.807853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047672 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.399 local terms energy: -117.867861 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.144 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: 2, replica: 10 ===================================== Write number: 511 Temperature: 0.644444 Total energy: -362.789819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.793204 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.095 local terms energy: -105.110144 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 511 Temperature: 0.688889 Total energy: -355.379955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.710532 (E_RNA) where: Base-Base interactions energy: -251.903 where: short stacking energy: -93.615 Base-Backbone interact. energy: -2.427 local terms energy: -101.380821 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -16.447 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: 4, replica: 3 ===================================== Write number: 511 Temperature: 0.733333 Total energy: -334.220218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.148196 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -99.798 Base-Backbone interact. energy: -0.397 local terms energy: -94.310903 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.928 (S_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: 511 Temperature: 0.777778 Total energy: -348.107388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.107388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.520159 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -96.472 Base-Backbone interact. energy: -2.049 local terms energy: -86.996008 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -19.239 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: 6, replica: 7 ===================================== Write number: 511 Temperature: 0.822222 Total energy: -326.335829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.335829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.045322 (E_RNA) where: Base-Base interactions energy: -236.099 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.330 local terms energy: -97.616582 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -21.637 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: 9 ===================================== Write number: 511 Temperature: 0.866667 Total energy: -317.276663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.276663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382618 (E_RNA) where: Base-Base interactions energy: -236.249 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.814 local terms energy: -80.318947 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -15.519 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: 8, replica: 1 ===================================== Write number: 511 Temperature: 0.911111 Total energy: -299.985798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.985798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.049081 (E_RNA) where: Base-Base interactions energy: -213.125 where: short stacking energy: -85.006 Base-Backbone interact. energy: 0.147 local terms energy: -92.411713 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 511 Temperature: 0.955556 Total energy: -280.450888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783903 (E_RNA) where: Base-Base interactions energy: -196.769 where: short stacking energy: -91.209 Base-Backbone interact. energy: 0.546 local terms energy: -93.561245 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 9.333 (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: 6 ===================================== Write number: 511 Temperature: 1.000000 Total energy: -276.459834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165589 (E_RNA) where: Base-Base interactions energy: -192.548 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.019 local terms energy: -87.598547 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 3.706 (S_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: 512 Temperature: 0.600000 Total energy: -391.858845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.876162 (E_RNA) where: Base-Base interactions energy: -281.212 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.006 local terms energy: -110.658480 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -31.086 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: 10 ===================================== Write number: 512 Temperature: 0.644444 Total energy: -351.983987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974050 (E_RNA) where: Base-Base interactions energy: -250.160 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.695 local terms energy: -109.279513 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 512 Temperature: 0.688889 Total energy: -342.363804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.363804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.025926 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -102.193 Base-Backbone interact. energy: -1.008 local terms energy: -93.977508 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.662 (S_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: 512 Temperature: 0.733333 Total energy: -348.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.226414 (E_RNA) where: Base-Base interactions energy: -253.806 where: short stacking energy: -95.465 Base-Backbone interact. energy: -1.286 local terms energy: -93.135005 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -18.660 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: 4 ===================================== Write number: 512 Temperature: 0.777778 Total energy: -341.985516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.985516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411932 (E_RNA) where: Base-Base interactions energy: -252.793 where: short stacking energy: -90.038 Base-Backbone interact. energy: -1.244 local terms energy: -88.374802 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -19.256 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: 7 ===================================== Write number: 512 Temperature: 0.822222 Total energy: -317.116591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834887 (E_RNA) where: Base-Base interactions energy: -237.775 where: short stacking energy: -97.046 Base-Backbone interact. energy: 0.566 local terms energy: -87.626220 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 7.718 (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: 1 ===================================== Write number: 512 Temperature: 0.866667 Total energy: -300.249908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.249908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.577043 (E_RNA) where: Base-Base interactions energy: -217.530 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.281 local terms energy: -88.876160 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 512 Temperature: 0.911111 Total energy: -310.859161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.071376 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.824 local terms energy: -79.349896 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -13.658 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: 6 ===================================== Write number: 512 Temperature: 0.955556 Total energy: -279.659198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.659198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.439599 (E_RNA) where: Base-Base interactions energy: -192.473 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.282 local terms energy: -90.684786 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 3.780 (S_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: 512 Temperature: 1.000000 Total energy: -279.006618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.006618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.795176 (E_RNA) where: Base-Base interactions energy: -190.937 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.723 local terms energy: -95.135100 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -22.944 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: 8 ===================================== Write number: 513 Temperature: 0.600000 Total energy: -391.258944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261716 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.330 local terms energy: -113.003450 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -30.508 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: 513 Temperature: 0.644444 Total energy: -343.738228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.575170 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -101.428 Base-Backbone interact. energy: -1.012 local terms energy: -93.873179 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.837 (S_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: 513 Temperature: 0.688889 Total energy: -350.281133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.281133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.998864 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.142 local terms energy: -108.288364 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 6.718 (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: 2 ===================================== Write number: 513 Temperature: 0.733333 Total energy: -341.473938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.473938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.658191 (E_RNA) where: Base-Base interactions energy: -247.061 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.961 local terms energy: -93.890121 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 513 Temperature: 0.777778 Total energy: -340.029470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.427916 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.464 local terms energy: -88.086868 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -20.507 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: 6, replica: 1 ===================================== Write number: 513 Temperature: 0.822222 Total energy: -294.135336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.135336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.910753 (E_RNA) where: Base-Base interactions energy: -220.451 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.642 local terms energy: -76.197882 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 513 Temperature: 0.866667 Total energy: -323.301438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.443656 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -95.997 Base-Backbone interact. energy: 0.053 local terms energy: -95.568629 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 7.142 (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: 6 ===================================== Write number: 513 Temperature: 0.911111 Total energy: -289.477719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.477719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.149137 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.211 local terms energy: -88.144304 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 4.671 (S_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: 513 Temperature: 0.955556 Total energy: -310.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.163399 (E_RNA) where: Base-Base interactions energy: -231.154 where: short stacking energy: -87.596 Base-Backbone interact. energy: -1.216 local terms energy: -77.794025 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -15.927 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: 10, replica: 5 ===================================== Write number: 513 Temperature: 1.000000 Total energy: -263.730591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.730591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.823741 (E_RNA) where: Base-Base interactions energy: -181.576 where: short stacking energy: -84.659 Base-Backbone interact. energy: 1.629 local terms energy: -93.261283 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 514 Temperature: 0.600000 Total energy: -392.104719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.104719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110418 (E_RNA) where: Base-Base interactions energy: -274.539 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.417 local terms energy: -117.154314 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -30.492 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: 3 ===================================== Write number: 514 Temperature: 0.644444 Total energy: -343.727730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.727730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.687960 (E_RNA) where: Base-Base interactions energy: -249.570 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.462 local terms energy: -94.655973 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.960 (S_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: 0.688889 Total energy: -347.478927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.478927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564732 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.385 local terms energy: -91.183316 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -18.241 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: 514 Temperature: 0.733333 Total energy: -343.974965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.955103 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.111 local terms energy: -100.757402 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 514 Temperature: 0.777778 Total energy: -339.575433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.575433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953849 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.941 local terms energy: -93.523430 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -22.358 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: 1 ===================================== Write number: 514 Temperature: 0.822222 Total energy: -300.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.360422 (E_RNA) where: Base-Base interactions energy: -215.190 where: short stacking energy: -81.550 Base-Backbone interact. energy: 2.429 local terms energy: -89.381937 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 514 Temperature: 0.866667 Total energy: -293.968521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.968521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.107446 (E_RNA) where: Base-Base interactions energy: -202.588 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.003 local terms energy: -95.516597 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 4.139 (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: 7 ===================================== Write number: 514 Temperature: 0.911111 Total energy: -313.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727481 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -91.309 Base-Backbone interact. energy: -1.007 local terms energy: -87.723060 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -20.220 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: 5 ===================================== Write number: 514 Temperature: 0.955556 Total energy: -271.246326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.246326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.081800 (E_RNA) where: Base-Base interactions energy: -185.454 where: short stacking energy: -83.882 Base-Backbone interact. energy: 0.209 local terms energy: -94.307524 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 514 Temperature: 1.000000 Total energy: -295.798479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.798479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.230395 (E_RNA) where: Base-Base interactions energy: -221.096 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.655 local terms energy: -74.478795 where: bonds (distance) C4'-P energy: -7.459 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -12.029 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: 515 Temperature: 0.600000 Total energy: -392.159821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.169910 (E_RNA) where: Base-Base interactions energy: -276.257 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.001 local terms energy: -115.912562 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -31.898 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: 515 Temperature: 0.644444 Total energy: -353.140456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.140456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.248156 (E_RNA) where: Base-Base interactions energy: -255.686 where: short stacking energy: -94.394 Base-Backbone interact. energy: -1.455 local terms energy: -96.107659 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -18.521 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: 3 ===================================== Write number: 515 Temperature: 0.688889 Total energy: -340.919725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995128 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -97.590 Base-Backbone interact. energy: -1.451 local terms energy: -100.404512 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -22.900 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: 4, replica: 4 ===================================== Write number: 515 Temperature: 0.733333 Total energy: -347.583642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.855740 (E_RNA) where: Base-Base interactions energy: -249.453 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.230 local terms energy: -98.412221 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 515 Temperature: 0.777778 Total energy: -337.577367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.854238 (E_RNA) where: Base-Base interactions energy: -247.877 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.096 local terms energy: -98.508104 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 515 Temperature: 0.822222 Total energy: -297.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.998861 (E_RNA) where: Base-Base interactions energy: -202.830 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.042 local terms energy: -99.127142 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 4.632 (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: 1 ===================================== Write number: 515 Temperature: 0.866667 Total energy: -298.678413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.678413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210288 (E_RNA) where: Base-Base interactions energy: -211.751 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.601 local terms energy: -88.513321 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 515 Temperature: 0.911111 Total energy: -317.872179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.872179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.045162 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.779 local terms energy: -97.410778 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 7.173 (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: 5 ===================================== Write number: 515 Temperature: 0.955556 Total energy: -267.207156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.207156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.625780 (E_RNA) where: Base-Base interactions energy: -192.085 where: short stacking energy: -90.523 Base-Backbone interact. energy: -1.572 local terms energy: -85.352160 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 515 Temperature: 1.000000 Total energy: -291.868327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.868327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.036842 (E_RNA) where: Base-Base interactions energy: -209.891 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.275 local terms energy: -81.871513 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -11.044 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: 8 ===================================== Write number: 516 Temperature: 0.600000 Total energy: -394.519482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519482 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.000 local terms energy: -117.488429 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.180 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: 516 Temperature: 0.644444 Total energy: -355.727387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.727387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.959287 (E_RNA) where: Base-Base interactions energy: -255.033 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.016 local terms energy: -100.910791 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -16.399 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: 3 ===================================== Write number: 516 Temperature: 0.688889 Total energy: -339.429408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.004540 (E_RNA) where: Base-Base interactions energy: -248.614 where: short stacking energy: -101.594 Base-Backbone interact. energy: -1.140 local terms energy: -90.250465 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -20.967 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: 4, replica: 4 ===================================== Write number: 516 Temperature: 0.733333 Total energy: -341.106344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.427979 (E_RNA) where: Base-Base interactions energy: -250.139 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.789 local terms energy: -90.500237 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -20.525 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: 5, replica: 10 ===================================== Write number: 516 Temperature: 0.777778 Total energy: -343.986498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.400152 (E_RNA) where: Base-Base interactions energy: -251.778 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.416 local terms energy: -100.766195 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 516 Temperature: 0.822222 Total energy: -295.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.544772 (E_RNA) where: Base-Base interactions energy: -211.817 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.009 local terms energy: -87.718657 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 4.480 (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: 7 ===================================== Write number: 516 Temperature: 0.866667 Total energy: -318.879108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661233 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.320 local terms energy: -90.427100 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 6.782 (S_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: 516 Temperature: 0.911111 Total energy: -295.524446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639297 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.085 local terms energy: -89.042196 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 516 Temperature: 0.955556 Total energy: -284.779833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.779833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239379 (E_RNA) where: Base-Base interactions energy: -204.568 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.238 local terms energy: -94.976313 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 14.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 516 Temperature: 1.000000 Total energy: -289.514617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384973 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -81.884 Base-Backbone interact. energy: -0.652 local terms energy: -84.139078 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -16.229 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: 1, replica: 8 ===================================== Write number: 517 Temperature: 0.600000 Total energy: -398.380500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.380500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.552766 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.591 local terms energy: -123.152246 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -32.332 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: 2 ===================================== Write number: 517 Temperature: 0.644444 Total energy: -355.342773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.342773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.344863 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -95.277 Base-Backbone interact. energy: 0.053 local terms energy: -95.651289 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -18.016 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: 3 ===================================== Write number: 517 Temperature: 0.688889 Total energy: -329.642246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.642246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309801 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.598 local terms energy: -84.209245 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.668 (S_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: 517 Temperature: 0.733333 Total energy: -340.964946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599394 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -89.977 Base-Backbone interact. energy: -1.089 local terms energy: -97.972374 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -19.194 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: 5, replica: 10 ===================================== Write number: 517 Temperature: 0.777778 Total energy: -333.654222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.654222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326287 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.009 local terms energy: -99.295638 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 517 Temperature: 0.822222 Total energy: -328.903989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.410437 (E_RNA) where: Base-Base interactions energy: -231.994 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.820 local terms energy: -102.596035 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -22.419 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: 7, replica: 6 ===================================== Write number: 517 Temperature: 0.866667 Total energy: -298.777438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.777438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094089 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.001 local terms energy: -98.319354 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 6.317 (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: 5 ===================================== Write number: 517 Temperature: 0.911111 Total energy: -296.936041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.936041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.409843 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -102.905 Base-Backbone interact. energy: 0.315 local terms energy: -102.474440 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 13.474 (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: 1 ===================================== Write number: 517 Temperature: 0.955556 Total energy: -289.667303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.667303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.617558 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -86.519 Base-Backbone interact. energy: -0.297 local terms energy: -88.554942 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 3.950 (S_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: 517 Temperature: 1.000000 Total energy: -298.214302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.214302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.612267 (E_RNA) where: Base-Base interactions energy: -217.988 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.465 local terms energy: -80.159855 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -13.287 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: 1, replica: 8 ===================================== Write number: 518 Temperature: 0.600000 Total energy: -394.687525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.875870 (E_RNA) where: Base-Base interactions energy: -279.051 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.000 local terms energy: -115.825037 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.774 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: 518 Temperature: 0.644444 Total energy: -346.242601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.242601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.348308 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -90.512 Base-Backbone interact. energy: -0.932 local terms energy: -95.019351 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -17.456 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: 4 ===================================== Write number: 518 Temperature: 0.688889 Total energy: -346.091687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.091687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.383580 (E_RNA) where: Base-Base interactions energy: -249.902 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.200 local terms energy: -97.124500 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 518 Temperature: 0.733333 Total energy: -329.333046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.333046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.293859 (E_RNA) where: Base-Base interactions energy: -246.346 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.057 local terms energy: -83.890987 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.961 (S_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: 518 Temperature: 0.777778 Total energy: -322.184394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.184394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.192249 (E_RNA) where: Base-Base interactions energy: -230.836 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.542 local terms energy: -97.814087 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 7.008 (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: 10 ===================================== Write number: 518 Temperature: 0.822222 Total energy: -327.746851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.808592 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.365 local terms energy: -93.920502 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 518 Temperature: 0.866667 Total energy: -299.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.874514 (E_RNA) where: Base-Base interactions energy: -207.634 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.001 local terms energy: -98.239644 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 6.319 (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: 518 Temperature: 0.911111 Total energy: -291.373927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.373927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.655224 (E_RNA) where: Base-Base interactions energy: -204.134 where: short stacking energy: -94.375 Base-Backbone interact. energy: -0.721 local terms energy: -96.800270 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 10.281 (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: 9 ===================================== Write number: 518 Temperature: 0.955556 Total energy: -304.132554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.132554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.161540 (E_RNA) where: Base-Base interactions energy: -227.726 where: short stacking energy: -86.829 Base-Backbone interact. energy: -0.638 local terms energy: -75.797433 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -10.294 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: 10, replica: 1 ===================================== Write number: 518 Temperature: 1.000000 Total energy: -290.182776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.182776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.360951 (E_RNA) where: Base-Base interactions energy: -204.116 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.575 local terms energy: -88.669440 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 3.178 (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: 8 ===================================== Write number: 519 Temperature: 0.600000 Total energy: -393.725232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.725232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.972415 (E_RNA) where: Base-Base interactions energy: -273.667 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.000 local terms energy: -120.305274 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.502 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: 2 ===================================== Write number: 519 Temperature: 0.644444 Total energy: -347.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.023969 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -93.041 Base-Backbone interact. energy: -0.402 local terms energy: -92.471310 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -16.800 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: 3, replica: 4 ===================================== Write number: 519 Temperature: 0.688889 Total energy: -340.012023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.012023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.220977 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -92.487 Base-Backbone interact. energy: 1.454 local terms energy: -92.702919 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 519 Temperature: 0.733333 Total energy: -323.459096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.459096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455854 (E_RNA) where: Base-Base interactions energy: -241.908 where: short stacking energy: -96.489 Base-Backbone interact. energy: 1.223 local terms energy: -83.770353 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -17.869 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: 5, replica: 7 ===================================== Write number: 519 Temperature: 0.777778 Total energy: -321.334907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.679324 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.243 local terms energy: -96.915185 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 6.344 (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: 10 ===================================== Write number: 519 Temperature: 0.822222 Total energy: -329.098539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931152 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.237 local terms energy: -97.550612 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 519 Temperature: 0.866667 Total energy: -280.078236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.793300 (E_RNA) where: Base-Base interactions energy: -197.939 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.006 local terms energy: -86.848266 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 4.715 (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: 9 ===================================== Write number: 519 Temperature: 0.911111 Total energy: -298.049000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.049000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.224236 (E_RNA) where: Base-Base interactions energy: -223.245 where: short stacking energy: -86.325 Base-Backbone interact. energy: -0.743 local terms energy: -74.235527 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -14.493 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: 9, replica: 5 ===================================== Write number: 519 Temperature: 0.955556 Total energy: -287.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.202838 (E_RNA) where: Base-Base interactions energy: -205.254 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.478 local terms energy: -93.470428 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 11.631 (S_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: 519 Temperature: 1.000000 Total energy: -281.016257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.016257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.746744 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.464 local terms energy: -79.552346 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 520 Temperature: 0.600000 Total energy: -388.763407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.763407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.912333 (E_RNA) where: Base-Base interactions energy: -275.496 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.000 local terms energy: -113.416564 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -30.721 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: 2 ===================================== Write number: 520 Temperature: 0.644444 Total energy: -356.047720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.047720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.109664 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.773 local terms energy: -98.396496 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -17.908 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: 4 ===================================== Write number: 520 Temperature: 0.688889 Total energy: -344.882423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.882423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.274392 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.230 local terms energy: -97.053057 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -20.130 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: 4, replica: 3 ===================================== Write number: 520 Temperature: 0.733333 Total energy: -332.246919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.246919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.195826 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -99.628 Base-Backbone interact. energy: 0.866 local terms energy: -88.646018 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.949 (S_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: 520 Temperature: 0.777778 Total energy: -323.425058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.277484 (E_RNA) where: Base-Base interactions energy: -235.716 where: short stacking energy: -88.200 Base-Backbone interact. energy: -0.355 local terms energy: -94.206235 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 6.852 (S_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: 520 Temperature: 0.822222 Total energy: -330.862567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.862567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.093215 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.983 local terms energy: -105.458435 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 6.231 (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: 9 ===================================== Write number: 520 Temperature: 0.866667 Total energy: -312.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.195207 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.644 local terms energy: -80.468205 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -15.867 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: 8, replica: 6 ===================================== Write number: 520 Temperature: 0.911111 Total energy: -274.413996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.413996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.645108 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -82.429 Base-Backbone interact. energy: -0.031 local terms energy: -90.762541 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 5.231 (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: 1 ===================================== Write number: 520 Temperature: 0.955556 Total energy: -308.049905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.049905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.747550 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.712 local terms energy: -91.420868 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 520 Temperature: 1.000000 Total energy: -279.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.125953 (E_RNA) where: Base-Base interactions energy: -206.088 where: short stacking energy: -90.146 Base-Backbone interact. energy: -0.696 local terms energy: -83.341650 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 10.921 (S_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: 521 Temperature: 0.600000 Total energy: -388.393550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.393550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573575 (E_RNA) where: Base-Base interactions energy: -277.119 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.001 local terms energy: -111.453412 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.883 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: 2 ===================================== Write number: 521 Temperature: 0.644444 Total energy: -357.537859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.537859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.564799 (E_RNA) where: Base-Base interactions energy: -256.097 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.817 local terms energy: -100.650712 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -17.283 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: 4 ===================================== Write number: 521 Temperature: 0.688889 Total energy: -348.603992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.603992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.932711 (E_RNA) where: Base-Base interactions energy: -253.982 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.068 local terms energy: -94.882622 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -21.231 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: 3 ===================================== Write number: 521 Temperature: 0.733333 Total energy: -334.100125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.100125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.018463 (E_RNA) where: Base-Base interactions energy: -249.526 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.409 local terms energy: -85.083650 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.918 (S_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: 521 Temperature: 0.777778 Total energy: -318.886005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.886005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083627 (E_RNA) where: Base-Base interactions energy: -232.853 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.585 local terms energy: -93.645309 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -18.918 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: 6, replica: 9 ===================================== Write number: 521 Temperature: 0.822222 Total energy: -310.987753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.987753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.008439 (E_RNA) where: Base-Base interactions energy: -229.429 where: short stacking energy: -89.244 Base-Backbone interact. energy: -1.525 local terms energy: -80.053771 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -13.696 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: 10 ===================================== Write number: 521 Temperature: 0.866667 Total energy: -321.142338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.142338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.364577 (E_RNA) where: Base-Base interactions energy: -228.458 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.049 local terms energy: -98.858093 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 6.222 (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: 1 ===================================== Write number: 521 Temperature: 0.911111 Total energy: -297.812892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.812892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.175874 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -88.407 Base-Backbone interact. energy: 0.965 local terms energy: -94.633198 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 521 Temperature: 0.955556 Total energy: -276.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.767023 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.005 local terms energy: -87.248781 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 5.260 (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: 5 ===================================== Write number: 521 Temperature: 1.000000 Total energy: -277.286215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.806341 (E_RNA) where: Base-Base interactions energy: -196.298 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.321 local terms energy: -92.187108 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 11.520 (S_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: 522 Temperature: 0.600000 Total energy: -392.769988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.982513 (E_RNA) where: Base-Base interactions energy: -276.753 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.294 local terms energy: -115.936060 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -32.195 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: 522 Temperature: 0.644444 Total energy: -354.704185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.704185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033169 (E_RNA) where: Base-Base interactions energy: -251.735 where: short stacking energy: -92.703 Base-Backbone interact. energy: -1.075 local terms energy: -102.257449 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 522 Temperature: 0.688889 Total energy: -339.116933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390326 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.007 local terms energy: -92.347546 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 522 Temperature: 0.733333 Total energy: -335.822632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.822632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.887953 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -98.451 Base-Backbone interact. energy: 1.238 local terms energy: -94.302280 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 1.065 (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: 522 Temperature: 0.777778 Total energy: -315.481111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.481111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.484208 (E_RNA) where: Base-Base interactions energy: -223.917 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.733 local terms energy: -90.834908 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -16.614 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: 6, replica: 7 ===================================== Write number: 522 Temperature: 0.822222 Total energy: -315.818535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.818535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062586 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.692 local terms energy: -102.817878 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 522 Temperature: 0.866667 Total energy: -314.875525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.432326 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.204 local terms energy: -95.911003 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.557 (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: 10 ===================================== Write number: 522 Temperature: 0.911111 Total energy: -324.435636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.435636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.913584 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.773 local terms energy: -107.210915 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 522 Temperature: 0.955556 Total energy: -274.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.771620 (E_RNA) where: Base-Base interactions energy: -192.759 where: short stacking energy: -82.775 Base-Backbone interact. energy: -1.470 local terms energy: -88.542815 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 7.863 (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: 6 ===================================== Write number: 522 Temperature: 1.000000 Total energy: -266.077591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.077591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.527066 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.086 local terms energy: -66.026862 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 3.449 (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: 8 ===================================== Write number: 523 Temperature: 0.600000 Total energy: -393.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662375 (E_RNA) where: Base-Base interactions energy: -280.693 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.001 local terms energy: -112.968244 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -30.726 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: 523 Temperature: 0.644444 Total energy: -352.550206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.624348 (E_RNA) where: Base-Base interactions energy: -253.677 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.183 local terms energy: -98.851549 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 523 Temperature: 0.688889 Total energy: -342.120334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.120334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.381538 (E_RNA) where: Base-Base interactions energy: -249.924 where: short stacking energy: -91.156 Base-Backbone interact. energy: 1.988 local terms energy: -94.446024 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -20.118 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: 3 ===================================== Write number: 523 Temperature: 0.733333 Total energy: -339.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.644105 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.239 local terms energy: -93.608049 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -20.411 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: 5, replica: 9 ===================================== Write number: 523 Temperature: 0.777778 Total energy: -315.188807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.188807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.288361 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -90.726 Base-Backbone interact. energy: -1.029 local terms energy: -86.415202 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -13.565 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: 1 ===================================== Write number: 523 Temperature: 0.822222 Total energy: -311.829309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.920934 (E_RNA) where: Base-Base interactions energy: -225.624 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.295 local terms energy: -86.791926 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 523 Temperature: 0.866667 Total energy: -296.682204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801497 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -81.364 Base-Backbone interact. energy: -0.232 local terms energy: -88.553223 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 11.119 (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: 10 ===================================== Write number: 523 Temperature: 0.911111 Total energy: -320.311302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.311302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.620915 (E_RNA) where: Base-Base interactions energy: -227.533 where: short stacking energy: -90.115 Base-Backbone interact. energy: -0.018 local terms energy: -98.123229 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 523 Temperature: 0.955556 Total energy: -269.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.351328 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.497 local terms energy: -86.067206 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 14.772 (S_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: 523 Temperature: 1.000000 Total energy: -264.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.195239 (E_RNA) where: Base-Base interactions energy: -177.850 where: short stacking energy: -70.376 Base-Backbone interact. energy: 0.204 local terms energy: -88.549517 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 1.925 (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: 8 ===================================== Write number: 524 Temperature: 0.600000 Total energy: -394.707090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.707090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.772054 (E_RNA) where: Base-Base interactions energy: -276.857 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.000 local terms energy: -117.915084 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -31.417 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: 524 Temperature: 0.644444 Total energy: -357.074181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.074181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.182655 (E_RNA) where: Base-Base interactions energy: -262.121 where: short stacking energy: -98.892 Base-Backbone interact. energy: -1.380 local terms energy: -93.793789 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 524 Temperature: 0.688889 Total energy: -346.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165842 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.899 local terms energy: -96.117875 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -22.183 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: 4, replica: 3 ===================================== Write number: 524 Temperature: 0.733333 Total energy: -341.573337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.573337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.457190 (E_RNA) where: Base-Base interactions energy: -249.403 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.720 local terms energy: -92.334176 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.884 (S_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: 524 Temperature: 0.777778 Total energy: -325.480591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850410 (E_RNA) where: Base-Base interactions energy: -230.003 where: short stacking energy: -94.060 Base-Backbone interact. energy: 1.200 local terms energy: -97.414442 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 524 Temperature: 0.822222 Total energy: -309.378567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.378567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.507587 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -84.943 Base-Backbone interact. energy: -0.495 local terms energy: -88.053485 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -18.781 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: 10 ===================================== Write number: 524 Temperature: 0.866667 Total energy: -318.628814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.628814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641119 (E_RNA) where: Base-Base interactions energy: -228.359 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.076 local terms energy: -96.271407 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 524 Temperature: 0.911111 Total energy: -298.973738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.973738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.756529 (E_RNA) where: Base-Base interactions energy: -215.456 where: short stacking energy: -81.085 Base-Backbone interact. energy: 0.718 local terms energy: -91.241149 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 524 Temperature: 0.955556 Total energy: -252.260486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.260486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.113376 (E_RNA) where: Base-Base interactions energy: -182.104 where: short stacking energy: -70.658 Base-Backbone interact. energy: -0.116 local terms energy: -73.893374 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -10.880 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: 5 ===================================== Write number: 524 Temperature: 1.000000 Total energy: -278.009846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.009846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.781917 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -94.155 Base-Backbone interact. energy: -1.296 local terms energy: -100.497674 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 15.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 525 Temperature: 0.600000 Total energy: -395.667064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.667064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763848 (E_RNA) where: Base-Base interactions energy: -282.669 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.000 local terms energy: -113.094865 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -31.255 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: 525 Temperature: 0.644444 Total energy: -357.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.476058 (E_RNA) where: Base-Base interactions energy: -255.952 where: short stacking energy: -98.859 Base-Backbone interact. energy: -1.073 local terms energy: -100.889031 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 525 Temperature: 0.688889 Total energy: -350.447917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.447917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.713802 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.812 local terms energy: -97.721376 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 525 Temperature: 0.733333 Total energy: -334.504826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.504826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.099134 (E_RNA) where: Base-Base interactions energy: -243.217 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.859 local terms energy: -91.022549 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -23.742 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: 5, replica: 1 ===================================== Write number: 525 Temperature: 0.777778 Total energy: -326.524769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.524769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.906762 (E_RNA) where: Base-Base interactions energy: -229.322 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.754 local terms energy: -97.656861 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 525 Temperature: 0.822222 Total energy: -325.758443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.758443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.417892 (E_RNA) where: Base-Base interactions energy: -238.362 where: short stacking energy: -95.902 Base-Backbone interact. energy: 0.890 local terms energy: -94.946275 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -23.237 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: 7, replica: 9 ===================================== Write number: 525 Temperature: 0.866667 Total energy: -316.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.033888 (E_RNA) where: Base-Base interactions energy: -225.969 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.282 local terms energy: -90.782528 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -14.152 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: 6 ===================================== Write number: 525 Temperature: 0.911111 Total energy: -258.508627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.508627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.420319 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.558 local terms energy: -81.914950 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 2.912 (S_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: 525 Temperature: 0.955556 Total energy: -306.584164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.584164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079537 (E_RNA) where: Base-Base interactions energy: -229.765 where: short stacking energy: -87.478 Base-Backbone interact. energy: -0.401 local terms energy: -82.912975 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -21.553 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: 10, replica: 5 ===================================== Write number: 525 Temperature: 1.000000 Total energy: -266.286047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.537373 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -88.821 Base-Backbone interact. energy: 0.138 local terms energy: -85.430889 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 14.251 (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: 8 ===================================== Write number: 526 Temperature: 0.600000 Total energy: -397.187440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.187440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.231206 (E_RNA) where: Base-Base interactions energy: -281.814 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.001 local terms energy: -115.415639 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -30.148 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: 2 ===================================== Write number: 526 Temperature: 0.644444 Total energy: -352.728313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.993566 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.399 local terms energy: -99.378818 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 526 Temperature: 0.688889 Total energy: -348.239723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.239723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510878 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -94.206 Base-Backbone interact. energy: -1.513 local terms energy: -91.941026 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 526 Temperature: 0.733333 Total energy: -336.411908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.411908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906701 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.437 local terms energy: -88.330337 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -21.847 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: 5, replica: 10 ===================================== Write number: 526 Temperature: 0.777778 Total energy: -330.242000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695530 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.418 local terms energy: -100.785052 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 6.454 (S_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: 526 Temperature: 0.822222 Total energy: -320.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.398368 (E_RNA) where: Base-Base interactions energy: -224.414 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.245 local terms energy: -96.374733 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.270 (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: 9 ===================================== Write number: 526 Temperature: 0.866667 Total energy: -315.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.123946 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.594 local terms energy: -91.724682 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -15.538 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: 6 ===================================== Write number: 526 Temperature: 0.911111 Total energy: -265.800028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.641413 (E_RNA) where: Base-Base interactions energy: -192.821 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.122 local terms energy: -74.699006 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 1.841 (S_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: 526 Temperature: 0.955556 Total energy: -307.909406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.909406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.675925 (E_RNA) where: Base-Base interactions energy: -231.123 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.273 local terms energy: -84.280670 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 7.767 (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: 5 ===================================== Write number: 526 Temperature: 1.000000 Total energy: -279.711941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.711941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218451 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -89.321 Base-Backbone interact. energy: -1.338 local terms energy: -89.344530 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 9.507 (S_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: 527 Temperature: 0.600000 Total energy: -400.239639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.239639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.457994 (E_RNA) where: Base-Base interactions energy: -281.701 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.550 local terms energy: -118.207127 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.083 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: 4 ===================================== Write number: 527 Temperature: 0.644444 Total energy: -359.013082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.254844 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.753 local terms energy: -97.754355 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -22.252 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: 2 ===================================== Write number: 527 Temperature: 0.688889 Total energy: -351.084783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.084783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.226957 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -97.069 Base-Backbone interact. energy: 0.301 local terms energy: -96.000053 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 527 Temperature: 0.733333 Total energy: -326.921603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.921603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.658674 (E_RNA) where: Base-Base interactions energy: -239.744 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.142 local terms energy: -92.773406 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 5.737 (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: 3 ===================================== Write number: 527 Temperature: 0.777778 Total energy: -338.132001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.132001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.190412 (E_RNA) where: Base-Base interactions energy: -243.559 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.692 local terms energy: -94.939406 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 1.058 (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: 527 Temperature: 0.822222 Total energy: -319.812431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.812431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.898843 (E_RNA) where: Base-Base interactions energy: -230.188 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.223 local terms energy: -89.487042 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -13.779 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: 1 ===================================== Write number: 527 Temperature: 0.866667 Total energy: -306.409297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.198800 (E_RNA) where: Base-Base interactions energy: -213.077 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.254 local terms energy: -95.904100 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 527 Temperature: 0.911111 Total energy: -306.394487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.394487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.167115 (E_RNA) where: Base-Base interactions energy: -220.095 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.588 local terms energy: -94.484346 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 8.773 (S_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: 0.955556 Total energy: -270.863506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.863506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.109500 (E_RNA) where: Base-Base interactions energy: -191.760 where: short stacking energy: -70.788 Base-Backbone interact. energy: -0.011 local terms energy: -84.243788 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 527 Temperature: 1.000000 Total energy: -269.687212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.687212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.533277 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -84.579 Base-Backbone interact. energy: 0.998 local terms energy: -83.244233 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 10.846 (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: 8 ===================================== Write number: 528 Temperature: 0.600000 Total energy: -401.980258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.980258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.135843 (E_RNA) where: Base-Base interactions energy: -284.772 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.001 local terms energy: -117.363043 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.443 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: 4 ===================================== Write number: 528 Temperature: 0.644444 Total energy: -358.534205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.534205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.838002 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -92.777 Base-Backbone interact. energy: -1.092 local terms energy: -98.362914 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -21.834 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: 2 ===================================== Write number: 528 Temperature: 0.688889 Total energy: -346.434929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.434929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.572349 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.577 local terms energy: -97.202408 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -16.602 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: 528 Temperature: 0.733333 Total energy: -326.680434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.680434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.980317 (E_RNA) where: Base-Base interactions energy: -228.428 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.394 local terms energy: -104.158313 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 6.300 (S_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: 528 Temperature: 0.777778 Total energy: -332.098715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.098715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.182938 (E_RNA) where: Base-Base interactions energy: -236.840 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.860 local terms energy: -95.483325 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 1.084 (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: 9 ===================================== Write number: 528 Temperature: 0.822222 Total energy: -314.661408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.661408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.661408 (E_RNA) where: Base-Base interactions energy: -222.149 where: short stacking energy: -85.631 Base-Backbone interact. energy: -0.388 local terms energy: -92.124770 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -14.166 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: 1 ===================================== Write number: 528 Temperature: 0.866667 Total energy: -323.391400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.391400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926282 (E_RNA) where: Base-Base interactions energy: -226.809 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.182 local terms energy: -99.115715 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 528 Temperature: 0.911111 Total energy: -312.456586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.456586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077266 (E_RNA) where: Base-Base interactions energy: -226.261 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.364 local terms energy: -91.451965 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 5.621 (S_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: 528 Temperature: 0.955556 Total energy: -270.538189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.538189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.335451 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -79.386 Base-Backbone interact. energy: -0.141 local terms energy: -76.740752 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 3.797 (S_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: 528 Temperature: 1.000000 Total energy: -261.651611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.651611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.255194 (E_RNA) where: Base-Base interactions energy: -190.130 where: short stacking energy: -84.035 Base-Backbone interact. energy: -1.064 local terms energy: -81.328013 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 529 Temperature: 0.600000 Total energy: -395.973784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.983799 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.001 local terms energy: -114.885181 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -31.032 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: 529 Temperature: 0.644444 Total energy: -348.280641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327738 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.832 local terms energy: -92.676287 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 529 Temperature: 0.688889 Total energy: -351.669178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.669178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.477010 (E_RNA) where: Base-Base interactions energy: -246.381 where: short stacking energy: -86.368 Base-Backbone interact. energy: -2.165 local terms energy: -103.930642 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -23.378 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: 4, replica: 3 ===================================== Write number: 529 Temperature: 0.733333 Total energy: -329.593282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.352873 (E_RNA) where: Base-Base interactions energy: -236.862 where: short stacking energy: -97.721 Base-Backbone interact. energy: -1.691 local terms energy: -91.799524 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.760 (S_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: 529 Temperature: 0.777778 Total energy: -322.085270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.341657 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.148 local terms energy: -95.842699 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 6.256 (S_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: 529 Temperature: 0.822222 Total energy: -318.575323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.575323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.023364 (E_RNA) where: Base-Base interactions energy: -221.153 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.097 local terms energy: -99.389211 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 529 Temperature: 0.866667 Total energy: -305.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.170676 (E_RNA) where: Base-Base interactions energy: -225.051 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.159 local terms energy: -79.960924 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -13.885 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: 7 ===================================== Write number: 529 Temperature: 0.911111 Total energy: -317.069354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.069354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.756688 (E_RNA) where: Base-Base interactions energy: -226.570 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.210 local terms energy: -98.052020 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 529 Temperature: 0.955556 Total energy: -267.566332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.566332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.933630 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -80.265 Base-Backbone interact. energy: 0.580 local terms energy: -75.446962 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 3.367 (S_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: 529 Temperature: 1.000000 Total energy: -258.672660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.672660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.529002 (E_RNA) where: Base-Base interactions energy: -181.659 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.535 local terms energy: -85.792584 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 530 Temperature: 0.600000 Total energy: -398.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318217 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.000 local terms energy: -115.161927 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -29.759 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: 530 Temperature: 0.644444 Total energy: -352.277576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.277576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.406181 (E_RNA) where: Base-Base interactions energy: -247.923 where: short stacking energy: -93.288 Base-Backbone interact. energy: -1.129 local terms energy: -103.525609 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 530 Temperature: 0.688889 Total energy: -355.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.479247 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -91.811 Base-Backbone interact. energy: -2.207 local terms energy: -96.135838 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.980 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: 530 Temperature: 0.733333 Total energy: -336.392386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.392386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.899193 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -102.212 Base-Backbone interact. energy: -0.890 local terms energy: -94.772031 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -21.363 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: 5, replica: 10 ===================================== Write number: 530 Temperature: 0.777778 Total energy: -323.517230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.517230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.881073 (E_RNA) where: Base-Base interactions energy: -229.425 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.852 local terms energy: -99.603670 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.093 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: 6, replica: 1 ===================================== Write number: 530 Temperature: 0.822222 Total energy: -313.079495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.079495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498084 (E_RNA) where: Base-Base interactions energy: -208.507 where: short stacking energy: -87.759 Base-Backbone interact. energy: -1.534 local terms energy: -104.466595 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 530 Temperature: 0.866667 Total energy: -314.156785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.156785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.205009 (E_RNA) where: Base-Base interactions energy: -226.958 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.278 local terms energy: -92.969273 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -21.198 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: 8, replica: 9 ===================================== Write number: 530 Temperature: 0.911111 Total energy: -301.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.533073 (E_RNA) where: Base-Base interactions energy: -213.616 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.773 local terms energy: -87.144182 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -13.593 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: 5 ===================================== Write number: 530 Temperature: 0.955556 Total energy: -268.198419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269393 (E_RNA) where: Base-Base interactions energy: -195.436 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.437 local terms energy: -81.811231 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 530 Temperature: 1.000000 Total energy: -246.427642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.427642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.182918 (E_RNA) where: Base-Base interactions energy: -176.183 where: short stacking energy: -75.650 Base-Backbone interact. energy: 1.611 local terms energy: -77.611457 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 5.755 (S_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: 531 Temperature: 0.600000 Total energy: -393.902137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.902137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.948938 (E_RNA) where: Base-Base interactions energy: -279.351 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.000 local terms energy: -114.597661 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -31.318 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: 4 ===================================== Write number: 531 Temperature: 0.644444 Total energy: -356.627167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.627167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.841697 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -93.505 Base-Backbone interact. energy: -1.114 local terms energy: -98.483655 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -19.835 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: 2 ===================================== Write number: 531 Temperature: 0.688889 Total energy: -354.307919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.307919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.497482 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -99.582 Base-Backbone interact. energy: -1.622 local terms energy: -91.454063 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -15.953 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: 3 ===================================== Write number: 531 Temperature: 0.733333 Total energy: -341.879911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.879911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.741559 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -102.945 Base-Backbone interact. energy: 1.225 local terms energy: -95.441426 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.862 (S_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: 531 Temperature: 0.777778 Total energy: -337.575672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.575672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704205 (E_RNA) where: Base-Base interactions energy: -242.457 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.015 local terms energy: -101.232720 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 6.129 (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: 1 ===================================== Write number: 531 Temperature: 0.822222 Total energy: -316.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.205695 (E_RNA) where: Base-Base interactions energy: -220.777 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.130 local terms energy: -97.260382 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 531 Temperature: 0.866667 Total energy: -324.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866222 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -93.128 Base-Backbone interact. energy: 0.826 local terms energy: -106.120247 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 6.817 (S_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: 531 Temperature: 0.911111 Total energy: -309.208284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.256123 (E_RNA) where: Base-Base interactions energy: -217.196 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.315 local terms energy: -91.744566 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -15.456 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: 5 ===================================== Write number: 531 Temperature: 0.955556 Total energy: -277.045661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.045661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.536230 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -84.578 Base-Backbone interact. energy: -0.275 local terms energy: -93.026060 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 531 Temperature: 1.000000 Total energy: -231.363399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.363399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.340609 (E_RNA) where: Base-Base interactions energy: -159.898 where: short stacking energy: -70.283 Base-Backbone interact. energy: -0.307 local terms energy: -78.134923 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.631 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: 1, replica: 8 ===================================== Write number: 532 Temperature: 0.600000 Total energy: -399.575735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.575735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.609430 (E_RNA) where: Base-Base interactions energy: -282.018 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.286 local terms energy: -117.305614 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -32.191 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: 4 ===================================== Write number: 532 Temperature: 0.644444 Total energy: -352.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.392960 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -87.627 Base-Backbone interact. energy: -1.531 local terms energy: -99.365352 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -19.476 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: 3, replica: 2 ===================================== Write number: 532 Temperature: 0.688889 Total energy: -351.246142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.246142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.547611 (E_RNA) where: Base-Base interactions energy: -252.750 where: short stacking energy: -97.315 Base-Backbone interact. energy: -1.503 local terms energy: -97.294885 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -16.982 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: 4, replica: 3 ===================================== Write number: 532 Temperature: 0.733333 Total energy: -333.228535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.228535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809370 (E_RNA) where: Base-Base interactions energy: -244.962 where: short stacking energy: -99.321 Base-Backbone interact. energy: 0.372 local terms energy: -89.219284 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -21.680 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: 5, replica: 10 ===================================== Write number: 532 Temperature: 0.777778 Total energy: -343.346214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.346214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.067183 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.160 local terms energy: -103.633671 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 532 Temperature: 0.822222 Total energy: -316.418766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.418766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.532041 (E_RNA) where: Base-Base interactions energy: -221.323 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.174 local terms energy: -95.034357 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -24.373 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: 7 ===================================== Write number: 532 Temperature: 0.866667 Total energy: -320.135250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.135250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993342 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -97.053 Base-Backbone interact. energy: 0.487 local terms energy: -96.858407 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 6.858 (S_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: 532 Temperature: 0.911111 Total energy: -297.318849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.318849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.414352 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.602 local terms energy: -78.720910 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 532 Temperature: 0.955556 Total energy: -273.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.430183 (E_RNA) where: Base-Base interactions energy: -200.436 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.527 local terms energy: -82.532011 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 532 Temperature: 1.000000 Total energy: -244.432576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.432576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.514068 (E_RNA) where: Base-Base interactions energy: -165.955 where: short stacking energy: -67.053 Base-Backbone interact. energy: -1.235 local terms energy: -78.324306 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -17.672 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: 1, replica: 8 ===================================== Write number: 533 Temperature: 0.600000 Total energy: -391.090798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.090798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.407117 (E_RNA) where: Base-Base interactions energy: -273.625 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.279 local terms energy: -117.502525 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -32.038 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: 4 ===================================== Write number: 533 Temperature: 0.644444 Total energy: -360.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.471824 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -94.519 Base-Backbone interact. energy: 0.335 local terms energy: -104.127251 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -22.966 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: 2 ===================================== Write number: 533 Temperature: 0.688889 Total energy: -351.527345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.527345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688018 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.772 local terms energy: -91.293160 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -17.375 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: 10 ===================================== Write number: 533 Temperature: 0.733333 Total energy: -348.479196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.251504 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.005 local terms energy: -109.482162 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 533 Temperature: 0.777778 Total energy: -330.673656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.673656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.300205 (E_RNA) where: Base-Base interactions energy: -238.377 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.745 local terms energy: -92.177481 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -19.777 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: 6, replica: 1 ===================================== Write number: 533 Temperature: 0.822222 Total energy: -322.556308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.556308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.676065 (E_RNA) where: Base-Base interactions energy: -224.352 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.038 local terms energy: -98.285883 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -24.059 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: 7 ===================================== Write number: 533 Temperature: 0.866667 Total energy: -312.284342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.284342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.334472 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -94.332 Base-Backbone interact. energy: 0.143 local terms energy: -91.123190 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -19.270 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: 8, replica: 9 ===================================== Write number: 533 Temperature: 0.911111 Total energy: -304.731594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.910867 (E_RNA) where: Base-Base interactions energy: -215.252 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.465 local terms energy: -89.193799 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -11.994 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: 9, replica: 5 ===================================== Write number: 533 Temperature: 0.955556 Total energy: -276.156999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.156999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.015169 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -84.309 Base-Backbone interact. energy: -1.070 local terms energy: -94.328992 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 11.858 (S_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: 533 Temperature: 1.000000 Total energy: -249.876150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.876150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.563729 (E_RNA) where: Base-Base interactions energy: -173.293 where: short stacking energy: -77.037 Base-Backbone interact. energy: -0.314 local terms energy: -77.957025 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 1.688 (S_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: 534 Temperature: 0.600000 Total energy: -392.543648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.543648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.597890 (E_RNA) where: Base-Base interactions energy: -279.701 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.002 local terms energy: -112.895497 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -31.849 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: 4 ===================================== Write number: 534 Temperature: 0.644444 Total energy: -352.277562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.277562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.461121 (E_RNA) where: Base-Base interactions energy: -251.480 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.337 local terms energy: -100.644706 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -21.719 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: 2 ===================================== Write number: 534 Temperature: 0.688889 Total energy: -349.054351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211462 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -92.723 Base-Backbone interact. energy: -1.464 local terms energy: -95.217766 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -18.685 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: 10 ===================================== Write number: 534 Temperature: 0.733333 Total energy: -348.330722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.330722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062566 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.009 local terms energy: -107.466636 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 534 Temperature: 0.777778 Total energy: -332.138785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.138785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.758126 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.694 local terms energy: -91.719318 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -24.478 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: 6, replica: 1 ===================================== Write number: 534 Temperature: 0.822222 Total energy: -318.276887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.276887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.244909 (E_RNA) where: Base-Base interactions energy: -221.409 where: short stacking energy: -94.339 Base-Backbone interact. energy: -0.799 local terms energy: -97.644347 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 534 Temperature: 0.866667 Total energy: -312.396836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.396836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.562912 (E_RNA) where: Base-Base interactions energy: -232.067 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.414 local terms energy: -80.082084 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -14.458 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: 7 ===================================== Write number: 534 Temperature: 0.911111 Total energy: -307.757459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.757459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.632759 (E_RNA) where: Base-Base interactions energy: -222.662 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.247 local terms energy: -90.723573 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 5.875 (S_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: 534 Temperature: 0.955556 Total energy: -262.495788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.495788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963411 (E_RNA) where: Base-Base interactions energy: -186.477 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.834 local terms energy: -84.651675 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 9.468 (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: 6 ===================================== Write number: 534 Temperature: 1.000000 Total energy: -256.869401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.869401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.779563 (E_RNA) where: Base-Base interactions energy: -181.824 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.379 local terms energy: -76.576772 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 1.910 (S_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: 535 Temperature: 0.600000 Total energy: -395.892388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.919570 (E_RNA) where: Base-Base interactions energy: -278.375 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.289 local terms energy: -117.255109 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -30.474 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: 2 ===================================== Write number: 535 Temperature: 0.644444 Total energy: -352.472819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.472819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.514312 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.062 local terms energy: -97.871098 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -17.458 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: 4 ===================================== Write number: 535 Temperature: 0.688889 Total energy: -353.990515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.380213 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.914 local terms energy: -107.172016 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -21.635 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: 3 ===================================== Write number: 535 Temperature: 0.733333 Total energy: -329.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.908366 (E_RNA) where: Base-Base interactions energy: -240.306 where: short stacking energy: -90.353 Base-Backbone interact. energy: -0.789 local terms energy: -88.813694 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.631 (S_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: 0.777778 Total energy: -338.025973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.025973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.314655 (E_RNA) where: Base-Base interactions energy: -238.619 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.002 local terms energy: -106.888147 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 535 Temperature: 0.822222 Total energy: -321.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.556768 (E_RNA) where: Base-Base interactions energy: -230.820 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.180 local terms energy: -92.076783 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 1.046 (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: 9 ===================================== Write number: 535 Temperature: 0.866667 Total energy: -308.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081820 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -79.227 Base-Backbone interact. energy: -0.364 local terms energy: -83.600489 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.114 (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: 535 Temperature: 0.911111 Total energy: -278.569255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.569255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.400383 (E_RNA) where: Base-Base interactions energy: -196.249 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.961 local terms energy: -93.190478 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 11.831 (S_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: 535 Temperature: 0.955556 Total energy: -293.733939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.733939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.138245 (E_RNA) where: Base-Base interactions energy: -213.575 where: short stacking energy: -93.640 Base-Backbone interact. energy: -0.470 local terms energy: -86.092738 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -21.512 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: 10, replica: 6 ===================================== Write number: 535 Temperature: 1.000000 Total energy: -263.963681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.963681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.973339 (E_RNA) where: Base-Base interactions energy: -192.877 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.053 local terms energy: -72.043399 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 1.010 (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: 536 Temperature: 0.600000 Total energy: -386.933444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063390 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.041 local terms energy: -114.031026 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -30.049 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: 536 Temperature: 0.644444 Total energy: -353.328746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.328746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.362281 (E_RNA) where: Base-Base interactions energy: -250.386 where: short stacking energy: -91.924 Base-Backbone interact. energy: -1.498 local terms energy: -101.478269 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -17.886 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: 536 Temperature: 0.688889 Total energy: -341.847542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.847542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.421318 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.466 local terms energy: -95.650661 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 536 Temperature: 0.733333 Total energy: -341.315639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.315639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.000217 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -95.612 Base-Backbone interact. energy: 0.195 local terms energy: -100.657058 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.685 (S_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: 0.777778 Total energy: -331.166340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825750 (E_RNA) where: Base-Base interactions energy: -235.482 where: short stacking energy: -106.962 Base-Backbone interact. energy: -0.474 local terms energy: -100.869277 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 5.659 (S_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: 536 Temperature: 0.822222 Total energy: -321.739185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.739185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.956942 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -100.075 Base-Backbone interact. energy: -0.095 local terms energy: -96.624029 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 536 Temperature: 0.866667 Total energy: -302.762410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.762410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.880688 (E_RNA) where: Base-Base interactions energy: -225.850 where: short stacking energy: -86.617 Base-Backbone interact. energy: 1.394 local terms energy: -78.425350 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -12.441 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: 5 ===================================== Write number: 536 Temperature: 0.911111 Total energy: -275.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.123175 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -85.663 Base-Backbone interact. energy: -1.041 local terms energy: -89.943409 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 9.546 (S_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: 536 Temperature: 0.955556 Total energy: -298.100269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.100269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.904041 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.487 local terms energy: -84.134265 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 8.804 (S_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: 536 Temperature: 1.000000 Total energy: -260.340513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.340513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.040422 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.104 local terms energy: -82.495037 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 2.700 (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: 8 ===================================== Write number: 537 Temperature: 0.600000 Total energy: -390.146191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.146191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583935 (E_RNA) where: Base-Base interactions energy: -274.979 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.279 local terms energy: -115.325700 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -30.496 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: 3 ===================================== Write number: 537 Temperature: 0.644444 Total energy: -345.941986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.941986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.567766 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.747 local terms energy: -95.824853 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 537 Temperature: 0.688889 Total energy: -353.121725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.121725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.131673 (E_RNA) where: Base-Base interactions energy: -253.327 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.964 local terms energy: -98.840918 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -16.607 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: 10 ===================================== Write number: 537 Temperature: 0.733333 Total energy: -348.167239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.167239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.396516 (E_RNA) where: Base-Base interactions energy: -250.045 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.005 local terms energy: -105.219072 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 537 Temperature: 0.777778 Total energy: -343.805790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.805790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642274 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.683 local terms energy: -93.280305 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.836 (S_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: 537 Temperature: 0.822222 Total energy: -322.898522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.898522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.330456 (E_RNA) where: Base-Base interactions energy: -227.671 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.510 local terms energy: -95.298518 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 537 Temperature: 0.866667 Total energy: -314.351804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.351804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.667598 (E_RNA) where: Base-Base interactions energy: -226.502 where: short stacking energy: -84.530 Base-Backbone interact. energy: -0.515 local terms energy: -87.774614 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 537 Temperature: 0.911111 Total energy: -301.499607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.499607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.678965 (E_RNA) where: Base-Base interactions energy: -212.950 where: short stacking energy: -85.787 Base-Backbone interact. energy: 0.051 local terms energy: -95.779492 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 7.179 (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: 5 ===================================== Write number: 537 Temperature: 0.955556 Total energy: -279.187992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.187992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.208754 (E_RNA) where: Base-Base interactions energy: -199.040 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.476 local terms energy: -89.692821 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 10.021 (S_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: 537 Temperature: 1.000000 Total energy: -256.675252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.675252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.827271 (E_RNA) where: Base-Base interactions energy: -179.212 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.772 local terms energy: -79.843456 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 3.152 (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: 8 ===================================== Write number: 538 Temperature: 0.600000 Total energy: -388.508305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.508305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.735853 (E_RNA) where: Base-Base interactions energy: -275.003 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.404 local terms energy: -113.329012 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -29.775 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: 3 ===================================== Write number: 538 Temperature: 0.644444 Total energy: -336.972649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.972649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.505994 (E_RNA) where: Base-Base interactions energy: -242.949 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.050 local terms energy: -94.528430 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.533 (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: 10 ===================================== Write number: 538 Temperature: 0.688889 Total energy: -351.960060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.960060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.677831 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.098 local terms energy: -107.249349 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 538 Temperature: 0.733333 Total energy: -345.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.854738 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.829 local terms energy: -92.491048 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -16.122 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: 1 ===================================== Write number: 538 Temperature: 0.777778 Total energy: -337.174050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.174050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.188564 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -96.333 Base-Backbone interact. energy: -0.167 local terms energy: -102.442468 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -24.959 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: 4 ===================================== Write number: 538 Temperature: 0.822222 Total energy: -331.792561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.792561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.308990 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -86.792 Base-Backbone interact. energy: -0.953 local terms energy: -89.634512 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -20.204 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: 9 ===================================== Write number: 538 Temperature: 0.866667 Total energy: -316.816706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.988453 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.312 local terms energy: -90.146866 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -16.378 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: 7 ===================================== Write number: 538 Temperature: 0.911111 Total energy: -308.406692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.406692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.506319 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.575 local terms energy: -102.022925 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 7.100 (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: 6 ===================================== Write number: 538 Temperature: 0.955556 Total energy: -269.853720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.853720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679024 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.560 local terms energy: -81.576136 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -13.954 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: 10, replica: 5 ===================================== Write number: 538 Temperature: 1.000000 Total energy: -284.583306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.583306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.813353 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -84.607 Base-Backbone interact. energy: -0.846 local terms energy: -95.320820 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 539 Temperature: 0.600000 Total energy: -394.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.392230 (E_RNA) where: Base-Base interactions energy: -275.295 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.000 local terms energy: -119.097054 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -30.880 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: 10 ===================================== Write number: 539 Temperature: 0.644444 Total energy: -349.936526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.518308 (E_RNA) where: Base-Base interactions energy: -244.419 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.130 local terms energy: -112.173454 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 539 Temperature: 0.688889 Total energy: -343.252642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.252642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.901149 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.757 local terms energy: -92.000365 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.649 (S_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: 539 Temperature: 0.733333 Total energy: -347.774865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.774865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.823038 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.970 local terms energy: -93.650636 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 539 Temperature: 0.777778 Total energy: -331.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.481769 (E_RNA) where: Base-Base interactions energy: -233.573 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.483 local terms energy: -98.725865 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 539 Temperature: 0.822222 Total energy: -319.998295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.998295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.194678 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.077 local terms energy: -82.813753 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -16.105 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: 7, replica: 4 ===================================== Write number: 539 Temperature: 0.866667 Total energy: -328.499218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.499218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.343310 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -88.615 Base-Backbone interact. energy: -1.045 local terms energy: -94.139749 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.844 (S_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: 539 Temperature: 0.911111 Total energy: -311.464037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.464037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.124722 (E_RNA) where: Base-Base interactions energy: -214.006 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.499 local terms energy: -103.619759 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -23.266 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: 9, replica: 6 ===================================== Write number: 539 Temperature: 0.955556 Total energy: -269.118765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.118765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.078198 (E_RNA) where: Base-Base interactions energy: -191.370 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.204 local terms energy: -78.504355 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.959 (S_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: 539 Temperature: 1.000000 Total energy: -271.955955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.955955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.788794 (E_RNA) where: Base-Base interactions energy: -194.033 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.364 local terms energy: -86.752642 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 540 Temperature: 0.600000 Total energy: -389.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594410 (E_RNA) where: Base-Base interactions energy: -275.435 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.000 local terms energy: -114.159485 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -30.958 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: 540 Temperature: 0.644444 Total energy: -350.721385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.532092 (E_RNA) where: Base-Base interactions energy: -246.536 where: short stacking energy: -109.610 Base-Backbone interact. energy: -1.561 local terms energy: -109.434714 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 6.811 (S_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: 0.688889 Total energy: -342.452522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.452522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.997337 (E_RNA) where: Base-Base interactions energy: -249.825 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.610 local terms energy: -92.562055 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -19.752 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: 4, replica: 2 ===================================== Write number: 540 Temperature: 0.733333 Total energy: -345.229483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.229483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441877 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -96.476 Base-Backbone interact. energy: -1.541 local terms energy: -89.101446 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -16.420 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: 1 ===================================== Write number: 540 Temperature: 0.777778 Total energy: -337.385392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501731 (E_RNA) where: Base-Base interactions energy: -234.662 where: short stacking energy: -97.433 Base-Backbone interact. energy: 0.801 local terms energy: -103.723290 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 540 Temperature: 0.822222 Total energy: -328.144972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.190134 (E_RNA) where: Base-Base interactions energy: -234.390 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.386 local terms energy: -93.414664 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -18.330 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: 4 ===================================== Write number: 540 Temperature: 0.866667 Total energy: -328.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.981793 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.638 local terms energy: -86.414972 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.763 (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: 7 ===================================== Write number: 540 Temperature: 0.911111 Total energy: -302.843550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.134462 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.223 local terms energy: -98.111489 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 5.291 (S_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: 540 Temperature: 0.955556 Total energy: -296.842906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.842906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.422139 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.604 local terms energy: -100.412220 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 9.579 (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: 6 ===================================== Write number: 540 Temperature: 1.000000 Total energy: -257.773183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.884166 (E_RNA) where: Base-Base interactions energy: -191.392 where: short stacking energy: -73.969 Base-Backbone interact. energy: 0.222 local terms energy: -67.714381 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 1.111 (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: 8 ===================================== Write number: 541 Temperature: 0.600000 Total energy: -393.714815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.714815 (E_RNA) where: Base-Base interactions energy: -275.384 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.000 local terms energy: -118.330677 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -30.957 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: 541 Temperature: 0.644444 Total energy: -352.802011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.802011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.015886 (E_RNA) where: Base-Base interactions energy: -250.063 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.028 local terms energy: -109.430156 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 541 Temperature: 0.688889 Total energy: -344.170912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.170912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.763258 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -99.500 Base-Backbone interact. energy: 0.085 local terms energy: -93.882527 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 541 Temperature: 0.733333 Total energy: -344.446416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.446416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478892 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.270 local terms energy: -89.859545 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 541 Temperature: 0.777778 Total energy: -328.263388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.460945 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -96.144 Base-Backbone interact. energy: 1.393 local terms energy: -99.036328 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -24.714 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: 541 Temperature: 0.822222 Total energy: -339.391312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.391312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.932668 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -92.961 Base-Backbone interact. energy: 0.769 local terms energy: -96.787427 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 1.541 (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: 9 ===================================== Write number: 541 Temperature: 0.866667 Total energy: -315.961043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.961043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.121031 (E_RNA) where: Base-Base interactions energy: -232.610 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.604 local terms energy: -83.232552 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 541 Temperature: 0.911111 Total energy: -295.426510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.426510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.588189 (E_RNA) where: Base-Base interactions energy: -208.810 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.014 local terms energy: -92.763575 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 6.162 (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: 5 ===================================== Write number: 541 Temperature: 0.955556 Total energy: -279.166067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.166067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.779512 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.805 local terms energy: -95.041772 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -22.426 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: 6 ===================================== Write number: 541 Temperature: 1.000000 Total energy: -279.634272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.634272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.075629 (E_RNA) where: Base-Base interactions energy: -207.459 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.145 local terms energy: -74.472269 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 2.441 (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: 8 ===================================== Write number: 542 Temperature: 0.600000 Total energy: -393.406457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443503 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.002 local terms energy: -119.068097 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 542 Temperature: 0.644444 Total energy: -350.572156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.572156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.105927 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.247 local terms energy: -108.933983 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 5.534 (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: 2 ===================================== Write number: 542 Temperature: 0.688889 Total energy: -348.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.565590 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -93.576 Base-Backbone interact. energy: -1.562 local terms energy: -93.510008 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 542 Temperature: 0.733333 Total energy: -338.100935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.100935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.658191 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.565 local terms energy: -93.364520 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 542 Temperature: 0.777778 Total energy: -344.845615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.845615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231232 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.923 local terms energy: -92.261358 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -20.696 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: 6, replica: 1 ===================================== Write number: 542 Temperature: 0.822222 Total energy: -331.761816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.998388 (E_RNA) where: Base-Base interactions energy: -226.686 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.677 local terms energy: -104.634754 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -24.711 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: 7, replica: 7 ===================================== Write number: 542 Temperature: 0.866667 Total energy: -301.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.716599 (E_RNA) where: Base-Base interactions energy: -210.241 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.107 local terms energy: -96.368824 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 4.916 (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: 9 ===================================== Write number: 542 Temperature: 0.911111 Total energy: -310.110428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.110428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.186352 (E_RNA) where: Base-Base interactions energy: -227.918 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.568 local terms energy: -81.926449 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 542 Temperature: 0.955556 Total energy: -273.922049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.598584 (E_RNA) where: Base-Base interactions energy: -195.609 where: short stacking energy: -78.262 Base-Backbone interact. energy: 0.593 local terms energy: -81.581762 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 2.677 (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: 5 ===================================== Write number: 542 Temperature: 1.000000 Total energy: -283.971064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.971064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469036 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.912 local terms energy: -90.641713 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -21.106 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: 8 ===================================== Write number: 543 Temperature: 0.600000 Total energy: -393.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.532922 (E_RNA) where: Base-Base interactions energy: -275.481 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.042 local terms energy: -118.010429 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -32.426 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: 10 ===================================== Write number: 543 Temperature: 0.644444 Total energy: -363.734080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.734080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.281485 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -117.442 Base-Backbone interact. energy: -0.019 local terms energy: -109.183861 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 543 Temperature: 0.688889 Total energy: -350.223982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.223982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.983637 (E_RNA) where: Base-Base interactions energy: -251.716 where: short stacking energy: -94.936 Base-Backbone interact. energy: -1.192 local terms energy: -98.075623 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.760 (S_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: 543 Temperature: 0.733333 Total energy: -347.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.905881 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.943 local terms energy: -96.789663 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.682 (S_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: 543 Temperature: 0.777778 Total energy: -326.084265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.084265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.760447 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.769 local terms energy: -86.667896 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 543 Temperature: 0.822222 Total energy: -324.045547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.045547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.201288 (E_RNA) where: Base-Base interactions energy: -235.022 where: short stacking energy: -95.716 Base-Backbone interact. energy: -0.272 local terms energy: -88.906731 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -19.899 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: 7 ===================================== Write number: 543 Temperature: 0.866667 Total energy: -301.870957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.870957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.332257 (E_RNA) where: Base-Base interactions energy: -209.541 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.036 local terms energy: -97.756002 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 5.461 (S_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: 543 Temperature: 0.911111 Total energy: -300.598148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.598148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871749 (E_RNA) where: Base-Base interactions energy: -215.749 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.193 local terms energy: -84.929174 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -16.722 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: 9, replica: 6 ===================================== Write number: 543 Temperature: 0.955556 Total energy: -272.824829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.391740 (E_RNA) where: Base-Base interactions energy: -193.150 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.121 local terms energy: -81.121040 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 1.567 (S_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: 543 Temperature: 1.000000 Total energy: -276.300423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.300423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.998686 (E_RNA) where: Base-Base interactions energy: -195.769 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.013 local terms energy: -90.981954 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 544 Temperature: 0.600000 Total energy: -391.772113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.772113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.841623 (E_RNA) where: Base-Base interactions energy: -276.250 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.290 local terms energy: -115.301727 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -31.872 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: 10 ===================================== Write number: 544 Temperature: 0.644444 Total energy: -349.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.297487 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -109.178 Base-Backbone interact. energy: -0.024 local terms energy: -104.945770 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 544 Temperature: 0.688889 Total energy: -351.552632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.552632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.463339 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -95.770 Base-Backbone interact. energy: -1.922 local terms energy: -102.403785 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 1.911 (S_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: 544 Temperature: 0.733333 Total energy: -343.578922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.623625 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -90.038 Base-Backbone interact. energy: -0.824 local terms energy: -93.227808 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -15.847 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: 1 ===================================== Write number: 544 Temperature: 0.777778 Total energy: -320.616517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.616517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657426 (E_RNA) where: Base-Base interactions energy: -226.589 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.265 local terms energy: -93.803695 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -20.507 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: 3 ===================================== Write number: 544 Temperature: 0.822222 Total energy: -330.641058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.641058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619905 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.599 local terms energy: -100.019457 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 544 Temperature: 0.866667 Total energy: -308.334358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.334358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.744726 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.291 local terms energy: -82.992218 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -15.829 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: 7 ===================================== Write number: 544 Temperature: 0.911111 Total energy: -301.268731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.268731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.585802 (E_RNA) where: Base-Base interactions energy: -214.711 where: short stacking energy: -92.984 Base-Backbone interact. energy: -0.210 local terms energy: -91.664497 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 5.317 (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: 5 ===================================== Write number: 544 Temperature: 0.955556 Total energy: -286.677647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.677647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.858705 (E_RNA) where: Base-Base interactions energy: -197.601 where: short stacking energy: -89.320 Base-Backbone interact. energy: -1.074 local terms energy: -97.518671 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 544 Temperature: 1.000000 Total energy: -273.689615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.689615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.914459 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -79.254 Base-Backbone interact. energy: 0.059 local terms energy: -73.831164 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -13.784 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: 8 ===================================== Write number: 545 Temperature: 0.600000 Total energy: -394.373571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.373571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.547452 (E_RNA) where: Base-Base interactions energy: -279.222 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.000 local terms energy: -115.325168 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -30.839 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: 10 ===================================== Write number: 545 Temperature: 0.644444 Total energy: -352.714823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715487 (E_RNA) where: Base-Base interactions energy: -252.313 where: short stacking energy: -108.840 Base-Backbone interact. energy: -0.519 local terms energy: -107.724101 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 545 Temperature: 0.688889 Total energy: -347.811786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.811786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.028944 (E_RNA) where: Base-Base interactions energy: -252.773 where: short stacking energy: -93.017 Base-Backbone interact. energy: -1.317 local terms energy: -95.939016 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 2.217 (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: 2 ===================================== Write number: 545 Temperature: 0.733333 Total energy: -346.649874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.649874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.000128 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.225 local terms energy: -94.452451 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -14.032 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: 5, replica: 1 ===================================== Write number: 545 Temperature: 0.777778 Total energy: -324.715118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.715118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.846925 (E_RNA) where: Base-Base interactions energy: -231.106 where: short stacking energy: -94.025 Base-Backbone interact. energy: -1.158 local terms energy: -92.583630 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -22.351 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: 545 Temperature: 0.822222 Total energy: -325.539149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.539149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459620 (E_RNA) where: Base-Base interactions energy: -239.992 where: short stacking energy: -91.639 Base-Backbone interact. energy: -0.541 local terms energy: -86.053148 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 545 Temperature: 0.866667 Total energy: -308.023136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.023136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.059142 (E_RNA) where: Base-Base interactions energy: -220.540 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.446 local terms energy: -87.072661 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -18.465 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: 5 ===================================== Write number: 545 Temperature: 0.911111 Total energy: -291.850065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.850065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.529431 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -93.559 Base-Backbone interact. energy: -1.481 local terms energy: -99.488946 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 11.679 (S_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: 545 Temperature: 0.955556 Total energy: -291.512566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.512566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.803648 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.420 local terms energy: -92.667673 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 3.291 (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: 6 ===================================== Write number: 545 Temperature: 1.000000 Total energy: -281.225803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.225803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242735 (E_RNA) where: Base-Base interactions energy: -198.698 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.266 local terms energy: -83.825968 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 546 Temperature: 0.600000 Total energy: -385.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646845 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.617 local terms energy: -110.875168 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -31.767 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: 10 ===================================== Write number: 546 Temperature: 0.644444 Total energy: -353.159163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477458 (E_RNA) where: Base-Base interactions energy: -253.765 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.523 local terms energy: -106.189269 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -27.650 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: 3, replica: 2 ===================================== Write number: 546 Temperature: 0.688889 Total energy: -344.239952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.239952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.294527 (E_RNA) where: Base-Base interactions energy: -250.203 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.700 local terms energy: -93.392195 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -15.396 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: 4 ===================================== Write number: 546 Temperature: 0.733333 Total energy: -342.236169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.236169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.628511 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -93.621 Base-Backbone interact. energy: -0.807 local terms energy: -92.392254 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -21.502 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: 3 ===================================== Write number: 546 Temperature: 0.777778 Total energy: -334.004844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.004844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.585341 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.398 local terms energy: -91.910464 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 546 Temperature: 0.822222 Total energy: -321.854647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.854647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.863084 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -91.981 Base-Backbone interact. energy: 0.077 local terms energy: -88.577824 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -23.252 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: 7, replica: 9 ===================================== Write number: 546 Temperature: 0.866667 Total energy: -323.936532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.936532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.034654 (E_RNA) where: Base-Base interactions energy: -232.465 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.428 local terms energy: -91.287913 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 546 Temperature: 0.911111 Total energy: -295.713512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.713512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.100334 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -101.036 Base-Backbone interact. energy: -0.637 local terms energy: -95.386241 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 546 Temperature: 0.955556 Total energy: -296.737866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.545453 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.227 local terms energy: -93.084582 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 3.808 (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: 6 ===================================== Write number: 546 Temperature: 1.000000 Total energy: -277.356118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.356118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.824201 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -70.121 Base-Backbone interact. energy: -0.039 local terms energy: -84.079005 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -12.951 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: 1, replica: 8 ===================================== Write number: 547 Temperature: 0.600000 Total energy: -384.941139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.941139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.973289 (E_RNA) where: Base-Base interactions energy: -270.728 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.013 local terms energy: -114.232603 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -30.521 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: 547 Temperature: 0.644444 Total energy: -353.091346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.091346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.131312 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -93.560 Base-Backbone interact. energy: -1.004 local terms energy: -97.968301 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -16.027 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: 547 Temperature: 0.688889 Total energy: -350.181027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.181027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.213878 (E_RNA) where: Base-Base interactions energy: -250.187 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.321 local terms energy: -107.205091 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 547 Temperature: 0.733333 Total energy: -343.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627101 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -90.040 Base-Backbone interact. energy: -1.602 local terms energy: -101.502464 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 547 Temperature: 0.777778 Total energy: -325.720667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.720667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674918 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.797 local terms energy: -94.265215 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 547 Temperature: 0.822222 Total energy: -326.250435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.250435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.354010 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -91.781 Base-Backbone interact. energy: -0.544 local terms energy: -93.005109 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -19.481 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: 547 Temperature: 0.866667 Total energy: -326.772972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.772972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.892177 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.758 local terms energy: -90.303877 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -17.457 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: 7 ===================================== Write number: 547 Temperature: 0.911111 Total energy: -299.543362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.543362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.593162 (E_RNA) where: Base-Base interactions energy: -210.920 where: short stacking energy: -89.759 Base-Backbone interact. energy: -0.121 local terms energy: -93.551365 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 5.050 (S_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: 547 Temperature: 0.955556 Total energy: -300.562730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.562730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.367279 (E_RNA) where: Base-Base interactions energy: -207.275 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.528 local terms energy: -104.564679 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 11.805 (S_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: 1.000000 Total energy: -267.706716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.468736 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -68.230 Base-Backbone interact. energy: 0.366 local terms energy: -78.684099 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 1.762 (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: 8 ===================================== Write number: 548 Temperature: 0.600000 Total energy: -384.751917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.751917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.844434 (E_RNA) where: Base-Base interactions energy: -274.043 where: short stacking energy: -121.267 Base-Backbone interact. energy: -0.489 local terms energy: -110.312192 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.709 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: 2 ===================================== Write number: 548 Temperature: 0.644444 Total energy: -348.977997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.977997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.365226 (E_RNA) where: Base-Base interactions energy: -254.877 where: short stacking energy: -96.175 Base-Backbone interact. energy: -1.332 local terms energy: -93.156001 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -16.142 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: 3, replica: 4 ===================================== Write number: 548 Temperature: 0.688889 Total energy: -344.160571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.424464 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.400 local terms energy: -99.139630 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 1.264 (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: 10 ===================================== Write number: 548 Temperature: 0.733333 Total energy: -346.899544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.084984 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.584 local terms energy: -109.313941 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 548 Temperature: 0.777778 Total energy: -318.283548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.283548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.851168 (E_RNA) where: Base-Base interactions energy: -230.444 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.170 local terms energy: -89.046985 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 548 Temperature: 0.822222 Total energy: -327.469530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.469530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115625 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -90.634 Base-Backbone interact. energy: -1.282 local terms energy: -85.818998 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 548 Temperature: 0.866667 Total energy: -318.857110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.921800 (E_RNA) where: Base-Base interactions energy: -225.368 where: short stacking energy: -87.892 Base-Backbone interact. energy: 0.191 local terms energy: -93.983237 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 548 Temperature: 0.911111 Total energy: -301.978906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.978906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.860802 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -93.849 Base-Backbone interact. energy: -0.184 local terms energy: -89.404063 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 4.882 (S_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: 548 Temperature: 0.955556 Total energy: -294.377569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.377569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.663505 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.345 local terms energy: -95.502003 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 9.286 (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: 6 ===================================== Write number: 548 Temperature: 1.000000 Total energy: -263.197087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.197087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.543086 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.184 local terms energy: -69.340074 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 549 Temperature: 0.600000 Total energy: -382.577707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.577707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.596437 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.243 local terms energy: -112.186875 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -28.773 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: 2 ===================================== Write number: 549 Temperature: 0.644444 Total energy: -351.205878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.205878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.410873 (E_RNA) where: Base-Base interactions energy: -255.422 where: short stacking energy: -97.360 Base-Backbone interact. energy: -0.450 local terms energy: -95.539087 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -16.059 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: 4 ===================================== Write number: 549 Temperature: 0.688889 Total energy: -342.196840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.196840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113415 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -92.941 Base-Backbone interact. energy: -1.466 local terms energy: -101.412677 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 1.917 (S_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: 549 Temperature: 0.733333 Total energy: -339.240858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.761655 (E_RNA) where: Base-Base interactions energy: -250.475 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.008 local terms energy: -96.715925 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 549 Temperature: 0.777778 Total energy: -320.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.400454 (E_RNA) where: Base-Base interactions energy: -230.572 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.799 local terms energy: -89.225103 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.016 (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: 1 ===================================== Write number: 549 Temperature: 0.822222 Total energy: -319.256355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.256355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.343665 (E_RNA) where: Base-Base interactions energy: -225.999 where: short stacking energy: -81.457 Base-Backbone interact. energy: -0.988 local terms energy: -92.356774 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -17.236 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: 3 ===================================== Write number: 549 Temperature: 0.866667 Total energy: -317.063935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.063935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.512594 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -85.349 Base-Backbone interact. energy: 0.081 local terms energy: -89.671856 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 549 Temperature: 0.911111 Total energy: -298.323751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.323751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.571523 (E_RNA) where: Base-Base interactions energy: -213.164 where: short stacking energy: -84.941 Base-Backbone interact. energy: 0.503 local terms energy: -92.911064 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 7.248 (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: 7 ===================================== Write number: 549 Temperature: 0.955556 Total energy: -296.700581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.700581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.690001 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.243 local terms energy: -91.000482 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 4.989 (S_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: 1.000000 Total energy: -261.669057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.669057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.325689 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.160 local terms energy: -76.027741 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 1.657 (S_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: 550 Temperature: 0.600000 Total energy: -381.594136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.594136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715868 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.000 local terms energy: -115.483871 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 550 Temperature: 0.644444 Total energy: -356.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.562648 (E_RNA) where: Base-Base interactions energy: -251.264 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.894 local terms energy: -104.404427 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -18.484 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: 3, replica: 10 ===================================== Write number: 550 Temperature: 0.688889 Total energy: -349.077640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.077640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045199 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -110.210 Base-Backbone interact. energy: -1.074 local terms energy: -104.808233 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 550 Temperature: 0.733333 Total energy: -328.047233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.047233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652506 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -85.809 Base-Backbone interact. energy: -1.397 local terms energy: -91.262560 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 1.605 (S_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: 550 Temperature: 0.777778 Total energy: -327.874062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.874062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874062 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.330 local terms energy: -93.739805 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -16.729 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: 6, replica: 9 ===================================== Write number: 550 Temperature: 0.822222 Total energy: -308.261429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.261429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307878 (E_RNA) where: Base-Base interactions energy: -221.633 where: short stacking energy: -85.099 Base-Backbone interact. energy: -0.274 local terms energy: -86.401150 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -17.439 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: 550 Temperature: 0.866667 Total energy: -286.359982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.359982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.520652 (E_RNA) where: Base-Base interactions energy: -198.030 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.377 local terms energy: -97.113250 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 9.161 (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: 550 Temperature: 0.911111 Total energy: -311.203777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.203777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.956974 (E_RNA) where: Base-Base interactions energy: -227.061 where: short stacking energy: -91.858 Base-Backbone interact. energy: 0.319 local terms energy: -85.686835 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 550 Temperature: 0.955556 Total energy: -288.565540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.565540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.284490 (E_RNA) where: Base-Base interactions energy: -193.571 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.350 local terms energy: -100.364024 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -18.590 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: 10, replica: 6 ===================================== Write number: 550 Temperature: 1.000000 Total energy: -271.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.046132 (E_RNA) where: Base-Base interactions energy: -191.202 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.363 local terms energy: -81.481142 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 1.905 (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: 8 ===================================== Write number: 551 Temperature: 0.600000 Total energy: -379.724020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.782462 (E_RNA) where: Base-Base interactions energy: -275.641 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.238 local terms energy: -104.005643 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 551 Temperature: 0.644444 Total energy: -357.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.466766 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.286 local terms energy: -107.126565 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 551 Temperature: 0.688889 Total energy: -348.415007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.415007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.471165 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.211 local terms energy: -91.932222 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -15.201 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: 4 ===================================== Write number: 551 Temperature: 0.733333 Total energy: -340.009826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.009826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.498241 (E_RNA) where: Base-Base interactions energy: -244.017 where: short stacking energy: -93.114 Base-Backbone interact. energy: -2.489 local terms energy: -96.080445 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 2.488 (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: 1 ===================================== Write number: 551 Temperature: 0.777778 Total energy: -335.056953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.056953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.208072 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.608 local terms energy: -91.230700 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -15.999 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: 9 ===================================== Write number: 551 Temperature: 0.822222 Total energy: -312.224602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.320097 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.668 local terms energy: -83.694546 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -17.110 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: 5 ===================================== Write number: 551 Temperature: 0.866667 Total energy: -291.872794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.872794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.347548 (E_RNA) where: Base-Base interactions energy: -202.151 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.378 local terms energy: -96.819112 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -21.391 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: 8, replica: 3 ===================================== Write number: 551 Temperature: 0.911111 Total energy: -313.047100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.047100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734860 (E_RNA) where: Base-Base interactions energy: -231.799 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.795 local terms energy: -81.141510 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.688 (S_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: 551 Temperature: 0.955556 Total energy: -295.650147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.650147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.508215 (E_RNA) where: Base-Base interactions energy: -212.939 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.084 local terms energy: -88.484665 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -19.849 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: 10, replica: 6 ===================================== Write number: 551 Temperature: 1.000000 Total energy: -259.421621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.421621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.352735 (E_RNA) where: Base-Base interactions energy: -183.389 where: short stacking energy: -70.748 Base-Backbone interact. energy: 0.377 local terms energy: -81.339989 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -16.377 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: 1, replica: 8 ===================================== Write number: 552 Temperature: 0.600000 Total energy: -382.922517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946684 (E_RNA) where: Base-Base interactions energy: -271.367 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.346 local terms energy: -111.234024 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -29.661 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: 10 ===================================== Write number: 552 Temperature: 0.644444 Total energy: -347.206653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.206653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.583747 (E_RNA) where: Base-Base interactions energy: -246.520 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.141 local terms energy: -109.507897 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 552 Temperature: 0.688889 Total energy: -352.808842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.808842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.845786 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.887 local terms energy: -96.484850 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -16.368 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: 4 ===================================== Write number: 552 Temperature: 0.733333 Total energy: -337.818806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.830310 (E_RNA) where: Base-Base interactions energy: -239.538 where: short stacking energy: -88.572 Base-Backbone interact. energy: -1.316 local terms energy: -97.976349 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -20.944 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: 5, replica: 1 ===================================== Write number: 552 Temperature: 0.777778 Total energy: -331.065029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.065029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387592 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -89.260 Base-Backbone interact. energy: 1.500 local terms energy: -96.804921 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 552 Temperature: 0.822222 Total energy: -309.949619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.949619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.229034 (E_RNA) where: Base-Base interactions energy: -232.339 where: short stacking energy: -94.488 Base-Backbone interact. energy: 0.141 local terms energy: -78.519471 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.279 (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: 3 ===================================== Write number: 552 Temperature: 0.866667 Total energy: -318.450612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.450612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.399500 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.009 local terms energy: -84.779958 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.949 (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: 5 ===================================== Write number: 552 Temperature: 0.911111 Total energy: -281.407721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084246 (E_RNA) where: Base-Base interactions energy: -196.948 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.445 local terms energy: -91.691474 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -24.835 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: 9, replica: 7 ===================================== Write number: 552 Temperature: 0.955556 Total energy: -298.297584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.297584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.875493 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.150 local terms energy: -92.213885 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 6.578 (S_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: 552 Temperature: 1.000000 Total energy: -253.097845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.097845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.916010 (E_RNA) where: Base-Base interactions energy: -178.649 where: short stacking energy: -79.455 Base-Backbone interact. energy: -0.103 local terms energy: -77.163707 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 2.818 (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: 8 ===================================== Write number: 553 Temperature: 0.600000 Total energy: -396.708507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.708507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.738878 (E_RNA) where: Base-Base interactions energy: -279.342 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.163 local terms energy: -117.234396 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -31.002 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: 10 ===================================== Write number: 553 Temperature: 0.644444 Total energy: -352.898270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.898270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.481181 (E_RNA) where: Base-Base interactions energy: -252.782 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.565 local terms energy: -106.934911 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 553 Temperature: 0.688889 Total energy: -347.010005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129711 (E_RNA) where: Base-Base interactions energy: -255.806 where: short stacking energy: -93.062 Base-Backbone interact. energy: 0.748 local terms energy: -92.072028 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -14.253 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: 4 ===================================== Write number: 553 Temperature: 0.733333 Total energy: -341.138624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.138624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.792975 (E_RNA) where: Base-Base interactions energy: -242.034 where: short stacking energy: -91.996 Base-Backbone interact. energy: 3.845 local terms energy: -106.381937 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 553 Temperature: 0.777778 Total energy: -323.261376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.261376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.261376 (E_RNA) where: Base-Base interactions energy: -235.457 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.346 local terms energy: -87.648789 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 553 Temperature: 0.822222 Total energy: -320.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.643116 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -87.564 Base-Backbone interact. energy: 0.197 local terms energy: -90.208890 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -17.218 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: 9 ===================================== Write number: 553 Temperature: 0.866667 Total energy: -314.739008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.739008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.880606 (E_RNA) where: Base-Base interactions energy: -226.813 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.422 local terms energy: -87.645792 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -16.149 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: 7 ===================================== Write number: 553 Temperature: 0.911111 Total energy: -284.787099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.787099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414239 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.192 local terms energy: -79.514732 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 6.627 (S_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: 553 Temperature: 0.955556 Total energy: -287.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125557 (E_RNA) where: Base-Base interactions energy: -196.077 where: short stacking energy: -95.185 Base-Backbone interact. energy: -1.479 local terms energy: -100.569800 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 10.541 (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: 6 ===================================== Write number: 553 Temperature: 1.000000 Total energy: -263.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.177886 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -72.385 Base-Backbone interact. energy: -0.206 local terms energy: -71.782318 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.992 (S_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: 554 Temperature: 0.600000 Total energy: -355.494702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.494702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432170 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.118 local terms energy: -101.097868 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -23.602 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: 2, replica: 8 ===================================== Write number: 554 Temperature: 0.644444 Total energy: -380.483043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.483043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.486493 (E_RNA) where: Base-Base interactions energy: -269.738 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.006 local terms energy: -111.009272 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 554 Temperature: 0.688889 Total energy: -343.305669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.305669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.689773 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -92.050 Base-Backbone interact. energy: -1.361 local terms energy: -89.071875 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 554 Temperature: 0.733333 Total energy: -344.265262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.265262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265262 (E_RNA) where: Base-Base interactions energy: -249.857 where: short stacking energy: -92.409 Base-Backbone interact. energy: -1.441 local terms energy: -92.967568 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -14.280 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: 5, replica: 3 ===================================== Write number: 554 Temperature: 0.777778 Total energy: -324.718159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.718159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.203310 (E_RNA) where: Base-Base interactions energy: -236.544 where: short stacking energy: -85.365 Base-Backbone interact. energy: 1.528 local terms energy: -90.187684 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -17.777 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: 6, replica: 1 ===================================== Write number: 554 Temperature: 0.822222 Total energy: -313.700867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748538 (E_RNA) where: Base-Base interactions energy: -225.358 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.510 local terms energy: -87.881210 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -13.968 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: 7, replica: 9 ===================================== Write number: 554 Temperature: 0.866667 Total energy: -320.100630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.100630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.184012 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.088 local terms energy: -89.655722 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -17.040 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: 7 ===================================== Write number: 554 Temperature: 0.911111 Total energy: -290.875820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.524474 (E_RNA) where: Base-Base interactions energy: -214.063 where: short stacking energy: -87.707 Base-Backbone interact. energy: 0.302 local terms energy: -84.763112 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 7.649 (S_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: 554 Temperature: 0.955556 Total energy: -280.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.728991 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.791 local terms energy: -90.744745 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 10.656 (S_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: 554 Temperature: 1.000000 Total energy: -261.383129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.624986 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -72.129 Base-Backbone interact. energy: 0.933 local terms energy: -68.502474 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 555 Temperature: 0.600000 Total energy: -357.688142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.688142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487814 (E_RNA) where: Base-Base interactions energy: -260.037 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.536 local terms energy: -102.914364 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 5.800 (S_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: 555 Temperature: 0.644444 Total energy: -382.967542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.967542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063855 (E_RNA) where: Base-Base interactions energy: -270.668 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.002 local terms energy: -112.393384 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -31.847 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: 4 ===================================== Write number: 555 Temperature: 0.688889 Total energy: -347.501266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.501266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.027581 (E_RNA) where: Base-Base interactions energy: -248.969 where: short stacking energy: -94.085 Base-Backbone interact. energy: -0.067 local terms energy: -99.121113 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 555 Temperature: 0.733333 Total energy: -345.636481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.636481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.745124 (E_RNA) where: Base-Base interactions energy: -252.617 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.548 local terms energy: -92.580192 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -14.764 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: 3 ===================================== Write number: 555 Temperature: 0.777778 Total energy: -329.382044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.382044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.349355 (E_RNA) where: Base-Base interactions energy: -241.150 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.336 local terms energy: -89.044760 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 555 Temperature: 0.822222 Total energy: -312.399049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.540891 (E_RNA) where: Base-Base interactions energy: -235.653 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.691 local terms energy: -76.196532 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -11.430 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: 7, replica: 1 ===================================== Write number: 555 Temperature: 0.866667 Total energy: -330.851265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.851265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005162 (E_RNA) where: Base-Base interactions energy: -238.007 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.252 local terms energy: -92.745732 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -18.741 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: 8, replica: 5 ===================================== Write number: 555 Temperature: 0.911111 Total energy: -292.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.852933 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.941 local terms energy: -97.716360 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -23.557 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: 9, replica: 7 ===================================== Write number: 555 Temperature: 0.955556 Total energy: -277.288322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.288322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.685771 (E_RNA) where: Base-Base interactions energy: -197.335 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.231 local terms energy: -88.120478 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 8.397 (S_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: 555 Temperature: 1.000000 Total energy: -272.683918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.364310 (E_RNA) where: Base-Base interactions energy: -196.497 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.308 local terms energy: -76.799801 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 556 Temperature: 0.600000 Total energy: -389.308841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322896 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.239 local terms energy: -115.686692 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -31.659 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: 556 Temperature: 0.644444 Total energy: -357.411886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.411886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947981 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.102 local terms energy: -106.554041 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 6.536 (S_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: 556 Temperature: 0.688889 Total energy: -354.665168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.665168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.854725 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -92.626 Base-Backbone interact. energy: -1.159 local terms energy: -98.079498 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -15.160 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: 4 ===================================== Write number: 556 Temperature: 0.733333 Total energy: -344.581213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.581213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.934831 (E_RNA) where: Base-Base interactions energy: -250.107 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.354 local terms energy: -95.255877 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.354 (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: 3 ===================================== Write number: 556 Temperature: 0.777778 Total energy: -331.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.590395 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.956 local terms energy: -89.939589 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -21.383 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: 6, replica: 9 ===================================== Write number: 556 Temperature: 0.822222 Total energy: -310.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.887139 (E_RNA) where: Base-Base interactions energy: -225.486 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.429 local terms energy: -84.990472 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 556 Temperature: 0.866667 Total energy: -315.295711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.295711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.309405 (E_RNA) where: Base-Base interactions energy: -227.048 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.971 local terms energy: -87.290996 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -20.117 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: 5 ===================================== Write number: 556 Temperature: 0.911111 Total energy: -290.811296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.811296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.616339 (E_RNA) where: Base-Base interactions energy: -201.553 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.006 local terms energy: -98.057494 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 8.805 (S_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: 556 Temperature: 0.955556 Total energy: -281.171876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.171876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.442416 (E_RNA) where: Base-Base interactions energy: -206.353 where: short stacking energy: -71.261 Base-Backbone interact. energy: 0.135 local terms energy: -75.223705 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -11.980 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: 10, replica: 7 ===================================== Write number: 556 Temperature: 1.000000 Total energy: -278.916289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.916289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719698 (E_RNA) where: Base-Base interactions energy: -199.342 where: short stacking energy: -86.536 Base-Backbone interact. energy: -0.341 local terms energy: -85.036467 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 5.803 (S_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: 557 Temperature: 0.600000 Total energy: -387.715910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054638 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -118.988 Base-Backbone interact. energy: -1.166 local terms energy: -115.622442 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -31.770 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: 2, replica: 2 ===================================== Write number: 557 Temperature: 0.644444 Total energy: -349.795438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.795438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.832554 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.479 local terms energy: -90.923501 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -16.147 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: 10 ===================================== Write number: 557 Temperature: 0.688889 Total energy: -345.586876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.586876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617745 (E_RNA) where: Base-Base interactions energy: -248.310 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.089 local terms energy: -103.432677 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 557 Temperature: 0.733333 Total energy: -343.292027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.292027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.657900 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -92.176 Base-Backbone interact. energy: -1.608 local terms energy: -93.941288 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -21.112 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: 3 ===================================== Write number: 557 Temperature: 0.777778 Total energy: -333.825202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.825202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.544488 (E_RNA) where: Base-Base interactions energy: -239.081 where: short stacking energy: -93.165 Base-Backbone interact. energy: -1.788 local terms energy: -93.674890 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.719 (S_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: 557 Temperature: 0.822222 Total energy: -320.096946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.096946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.237138 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.257 local terms energy: -93.731350 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -20.046 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: 557 Temperature: 0.866667 Total energy: -310.319880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.319880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.360285 (E_RNA) where: Base-Base interactions energy: -223.045 where: short stacking energy: -82.863 Base-Backbone interact. energy: -1.406 local terms energy: -85.909005 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -15.774 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: 5 ===================================== Write number: 557 Temperature: 0.911111 Total energy: -280.714817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.714817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.233388 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.347 local terms energy: -93.538157 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 6.519 (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: 6 ===================================== Write number: 557 Temperature: 0.955556 Total energy: -267.441556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.441556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.589152 (E_RNA) where: Base-Base interactions energy: -195.136 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.293 local terms energy: -72.160808 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -8.193 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: 7 ===================================== Write number: 557 Temperature: 1.000000 Total energy: -257.099354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.099354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121039 (E_RNA) where: Base-Base interactions energy: -180.649 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.354 local terms energy: -83.118717 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 7.022 (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: 558 Temperature: 0.600000 Total energy: -387.499815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.547044 (E_RNA) where: Base-Base interactions energy: -273.651 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.043 local terms energy: -113.852847 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -31.636 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: 2 ===================================== Write number: 558 Temperature: 0.644444 Total energy: -352.169275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.169275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291555 (E_RNA) where: Base-Base interactions energy: -249.048 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.283 local terms energy: -102.960218 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -17.593 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: 3, replica: 4 ===================================== Write number: 558 Temperature: 0.688889 Total energy: -366.540391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.540391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.782619 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -96.324 Base-Backbone interact. energy: -1.264 local terms energy: -102.700067 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 558 Temperature: 0.733333 Total energy: -341.836010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.836010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.621654 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.528 local terms energy: -104.972220 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -22.472 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: 5, replica: 3 ===================================== Write number: 558 Temperature: 0.777778 Total energy: -330.549698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.549698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.114970 (E_RNA) where: Base-Base interactions energy: -236.982 where: short stacking energy: -89.587 Base-Backbone interact. energy: -1.194 local terms energy: -92.938613 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -20.557 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: 6, replica: 1 ===================================== Write number: 558 Temperature: 0.822222 Total energy: -325.436461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.436461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.439684 (E_RNA) where: Base-Base interactions energy: -234.084 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.616 local terms energy: -90.739150 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -21.069 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: 9 ===================================== Write number: 558 Temperature: 0.866667 Total energy: -320.173608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.173608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.265883 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.490 local terms energy: -88.924008 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 558 Temperature: 0.911111 Total energy: -286.708692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.708692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.622776 (E_RNA) where: Base-Base interactions energy: -200.121 where: short stacking energy: -86.576 Base-Backbone interact. energy: -0.352 local terms energy: -97.150448 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 10.914 (S_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: 558 Temperature: 0.955556 Total energy: -290.958265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.958265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.612745 (E_RNA) where: Base-Base interactions energy: -207.232 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.530 local terms energy: -90.851237 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 7.654 (S_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: 558 Temperature: 1.000000 Total energy: -265.360063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.360063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.120698 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.399 local terms energy: -70.101170 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.761 (S_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: 559 Temperature: 0.600000 Total energy: -388.664747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.664747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.773022 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.001 local terms energy: -111.240153 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -31.971 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: 4 ===================================== Write number: 559 Temperature: 0.644444 Total energy: -362.970095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.970095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.051874 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -95.608 Base-Backbone interact. energy: -1.063 local terms energy: -97.865659 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -22.799 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: 2 ===================================== Write number: 559 Temperature: 0.688889 Total energy: -339.791051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.038431 (E_RNA) where: Base-Base interactions energy: -247.492 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.771 local terms energy: -91.776140 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -15.669 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: 3 ===================================== Write number: 559 Temperature: 0.733333 Total energy: -332.296337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.296337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.017044 (E_RNA) where: Base-Base interactions energy: -244.647 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.616 local terms energy: -87.753902 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -21.016 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: 5, replica: 10 ===================================== Write number: 559 Temperature: 0.777778 Total energy: -336.057590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.057590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.207150 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -97.252 Base-Backbone interact. energy: 0.185 local terms energy: -99.839111 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 6.150 (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: 559 Temperature: 0.822222 Total energy: -324.245594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.288970 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.356 local terms energy: -89.665401 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 559 Temperature: 0.866667 Total energy: -330.439417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.439417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491099 (E_RNA) where: Base-Base interactions energy: -240.729 where: short stacking energy: -95.577 Base-Backbone interact. energy: 1.183 local terms energy: -90.945268 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -20.123 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: 7 ===================================== Write number: 559 Temperature: 0.911111 Total energy: -284.856321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.856321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.113501 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.192 local terms energy: -84.913998 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -19.133 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: 9, replica: 5 ===================================== Write number: 559 Temperature: 0.955556 Total energy: -281.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.683768 (E_RNA) where: Base-Base interactions energy: -197.594 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.478 local terms energy: -89.612210 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 6.379 (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: 6 ===================================== Write number: 559 Temperature: 1.000000 Total energy: -262.376913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.376913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.024787 (E_RNA) where: Base-Base interactions energy: -189.030 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.446 local terms energy: -73.548872 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -10.664 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: 1, replica: 8 ===================================== Write number: 560 Temperature: 0.600000 Total energy: -389.531525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.531525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616298 (E_RNA) where: Base-Base interactions energy: -276.320 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.126 local terms energy: -113.169989 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -30.936 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: 4 ===================================== Write number: 560 Temperature: 0.644444 Total energy: -357.897810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.088163 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -94.276 Base-Backbone interact. energy: -1.001 local terms energy: -99.003185 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 560 Temperature: 0.688889 Total energy: -342.821552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.821552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996338 (E_RNA) where: Base-Base interactions energy: -248.673 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.806 local terms energy: -93.517797 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -17.555 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: 3 ===================================== Write number: 560 Temperature: 0.733333 Total energy: -333.079663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.803764 (E_RNA) where: Base-Base interactions energy: -241.485 where: short stacking energy: -92.692 Base-Backbone interact. energy: -0.963 local terms energy: -91.569947 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 560 Temperature: 0.777778 Total energy: -321.027418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.027418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.246437 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -87.078 Base-Backbone interact. energy: -0.118 local terms energy: -84.586739 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -11.879 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: 10 ===================================== Write number: 560 Temperature: 0.822222 Total energy: -336.342815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.342815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.466500 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.593 local terms energy: -98.895107 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 6.124 (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: 1 ===================================== Write number: 560 Temperature: 0.866667 Total energy: -332.431766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.431766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.593620 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.579 local terms energy: -91.570914 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -22.026 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: 7 ===================================== Write number: 560 Temperature: 0.911111 Total energy: -283.188579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.188579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873885 (E_RNA) where: Base-Base interactions energy: -201.675 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.577 local terms energy: -88.621340 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -17.518 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: 9, replica: 6 ===================================== Write number: 560 Temperature: 0.955556 Total energy: -260.574258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.776199 (E_RNA) where: Base-Base interactions energy: -188.200 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.149 local terms energy: -73.427085 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -7.744 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: 10, replica: 5 ===================================== Write number: 560 Temperature: 1.000000 Total energy: -271.741250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.741250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.507691 (E_RNA) where: Base-Base interactions energy: -193.455 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.499 local terms energy: -86.554276 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 8.766 (S_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: 561 Temperature: 0.600000 Total energy: -388.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666268 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.007 local terms energy: -114.644148 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 561 Temperature: 0.644444 Total energy: -351.643502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.643502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.731953 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -93.973 Base-Backbone interact. energy: -1.207 local terms energy: -92.970784 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 561 Temperature: 0.688889 Total energy: -342.845171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.845171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.880823 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.713 local terms energy: -92.988331 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -17.418 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: 9 ===================================== Write number: 561 Temperature: 0.733333 Total energy: -335.089615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.089615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.179909 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -90.066 Base-Backbone interact. energy: 0.120 local terms energy: -95.250056 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 561 Temperature: 0.777778 Total energy: -325.298700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.298700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.128457 (E_RNA) where: Base-Base interactions energy: -239.584 where: short stacking energy: -90.666 Base-Backbone interact. energy: -1.221 local terms energy: -85.343015 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 561 Temperature: 0.822222 Total energy: -327.847187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.415374 (E_RNA) where: Base-Base interactions energy: -236.984 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.867 local terms energy: -96.563898 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 6.568 (S_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: 561 Temperature: 0.866667 Total energy: -325.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998756 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.270 local terms energy: -96.635267 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -24.017 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: 7 ===================================== Write number: 561 Temperature: 0.911111 Total energy: -298.556466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.648564 (E_RNA) where: Base-Base interactions energy: -209.781 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.369 local terms energy: -94.499314 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -21.455 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: 9, replica: 6 ===================================== Write number: 561 Temperature: 0.955556 Total energy: -257.327560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.327560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.229299 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -72.887 Base-Backbone interact. energy: 0.496 local terms energy: -78.518189 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.902 (S_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: 561 Temperature: 1.000000 Total energy: -273.180558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.180558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.557388 (E_RNA) where: Base-Base interactions energy: -191.146 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.286 local terms energy: -89.623994 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 562 Temperature: 0.600000 Total energy: -384.885708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.076081 (E_RNA) where: Base-Base interactions energy: -272.158 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.003 local terms energy: -112.914478 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -32.634 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: 4 ===================================== Write number: 562 Temperature: 0.644444 Total energy: -358.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.460949 (E_RNA) where: Base-Base interactions energy: -260.444 where: short stacking energy: -96.861 Base-Backbone interact. energy: -1.190 local terms energy: -96.853015 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.088 (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: 9 ===================================== Write number: 562 Temperature: 0.688889 Total energy: -335.870860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.870860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.960744 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -87.805 Base-Backbone interact. energy: -1.263 local terms energy: -97.348941 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 562 Temperature: 0.733333 Total energy: -331.387084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.493259 (E_RNA) where: Base-Base interactions energy: -237.260 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.603 local terms energy: -93.630358 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -15.836 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: 10 ===================================== Write number: 562 Temperature: 0.777778 Total energy: -321.263791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.263791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.027853 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.298 local terms energy: -99.153685 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 5.764 (S_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: 562 Temperature: 0.822222 Total energy: -321.824029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.824029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.331731 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -92.442 Base-Backbone interact. energy: -0.529 local terms energy: -83.873948 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -19.117 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: 7, replica: 7 ===================================== Write number: 562 Temperature: 0.866667 Total energy: -300.199760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.199760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.697792 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -86.923 Base-Backbone interact. energy: -0.984 local terms energy: -95.348924 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.399 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: 1 ===================================== Write number: 562 Temperature: 0.911111 Total energy: -328.256164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407772 (E_RNA) where: Base-Base interactions energy: -232.100 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.605 local terms energy: -95.702375 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -24.528 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: 5 ===================================== Write number: 562 Temperature: 0.955556 Total energy: -273.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.181519 (E_RNA) where: Base-Base interactions energy: -193.268 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.453 local terms energy: -89.094607 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 562 Temperature: 1.000000 Total energy: -245.975814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.975814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.485627 (E_RNA) where: Base-Base interactions energy: -179.098 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.536 local terms energy: -69.460685 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 563 Temperature: 0.600000 Total energy: -387.084733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136138 (E_RNA) where: Base-Base interactions energy: -270.039 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.003 local terms energy: -117.093391 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -31.631 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: 4 ===================================== Write number: 563 Temperature: 0.644444 Total energy: -360.811046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.889867 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -97.026 Base-Backbone interact. energy: -1.026 local terms energy: -94.444012 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 563 Temperature: 0.688889 Total energy: -333.362655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.362655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.374587 (E_RNA) where: Base-Base interactions energy: -240.644 where: short stacking energy: -90.620 Base-Backbone interact. energy: -1.002 local terms energy: -91.799846 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 563 Temperature: 0.733333 Total energy: -340.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880984 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.028 local terms energy: -108.013904 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 7.297 (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: 2 ===================================== Write number: 563 Temperature: 0.777778 Total energy: -336.404070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.404070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522350 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.390 local terms energy: -88.092851 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -15.112 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: 563 Temperature: 0.822222 Total energy: -326.841751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.841751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505768 (E_RNA) where: Base-Base interactions energy: -243.642 where: short stacking energy: -97.089 Base-Backbone interact. energy: -1.318 local terms energy: -82.545678 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -19.449 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: 7, replica: 7 ===================================== Write number: 563 Temperature: 0.866667 Total energy: -293.852678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.189008 (E_RNA) where: Base-Base interactions energy: -204.142 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.754 local terms energy: -94.293690 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 5.336 (S_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: 563 Temperature: 0.911111 Total energy: -323.425642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.425642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.553802 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -93.174 Base-Backbone interact. energy: 2.028 local terms energy: -95.464921 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -19.012 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: 9, replica: 5 ===================================== Write number: 563 Temperature: 0.955556 Total energy: -258.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.297836 (E_RNA) where: Base-Base interactions energy: -176.610 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.625 local terms energy: -88.825597 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 563 Temperature: 1.000000 Total energy: -258.809303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.809303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.067621 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -73.357 Base-Backbone interact. energy: 0.512 local terms energy: -74.331069 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 564 Temperature: 0.600000 Total energy: -383.796396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.796396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883586 (E_RNA) where: Base-Base interactions energy: -268.274 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.280 local terms energy: -115.329716 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -31.003 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: 4 ===================================== Write number: 564 Temperature: 0.644444 Total energy: -352.708263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.805658 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -93.523 Base-Backbone interact. energy: -1.549 local terms energy: -92.814638 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.999 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: 3, replica: 10 ===================================== Write number: 564 Temperature: 0.688889 Total energy: -339.131023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.131023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.242295 (E_RNA) where: Base-Base interactions energy: -241.106 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.070 local terms energy: -105.066657 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 7.111 (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: 9 ===================================== Write number: 564 Temperature: 0.733333 Total energy: -335.391540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.391540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.402099 (E_RNA) where: Base-Base interactions energy: -243.446 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.178 local terms energy: -91.778927 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -14.477 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: 564 Temperature: 0.777778 Total energy: -332.628426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.628426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687619 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.723 local terms energy: -89.454190 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 564 Temperature: 0.822222 Total energy: -321.803286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.803286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382742 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.504 local terms energy: -82.790250 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -16.717 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: 7, replica: 1 ===================================== Write number: 564 Temperature: 0.866667 Total energy: -331.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.654423 (E_RNA) where: Base-Base interactions energy: -233.134 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.329 local terms energy: -98.191431 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -19.913 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: 7 ===================================== Write number: 564 Temperature: 0.911111 Total energy: -294.642261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.642261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188002 (E_RNA) where: Base-Base interactions energy: -205.185 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.251 local terms energy: -94.752504 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 5.546 (S_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: 564 Temperature: 0.955556 Total energy: -265.433566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.433566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228863 (E_RNA) where: Base-Base interactions energy: -185.525 where: short stacking energy: -78.743 Base-Backbone interact. energy: 0.446 local terms energy: -81.150635 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -13.422 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: 10, replica: 5 ===================================== Write number: 564 Temperature: 1.000000 Total energy: -260.189735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.189735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.846718 (E_RNA) where: Base-Base interactions energy: -177.313 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.366 local terms energy: -89.211725 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 565 Temperature: 0.600000 Total energy: -382.933945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.933945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998540 (E_RNA) where: Base-Base interactions energy: -272.263 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.000 local terms energy: -110.734754 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -29.783 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: 4 ===================================== Write number: 565 Temperature: 0.644444 Total energy: -356.730265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854643 (E_RNA) where: Base-Base interactions energy: -260.787 where: short stacking energy: -96.338 Base-Backbone interact. energy: -1.540 local terms energy: -94.933485 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 565 Temperature: 0.688889 Total energy: -346.600881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.717287 (E_RNA) where: Base-Base interactions energy: -239.925 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.020 local terms energy: -112.917097 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 565 Temperature: 0.733333 Total energy: -335.528217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.528217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.624723 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.884 local terms energy: -92.017728 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -15.305 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: 9 ===================================== Write number: 565 Temperature: 0.777778 Total energy: -325.486727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.486727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631039 (E_RNA) where: Base-Base interactions energy: -241.554 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.272 local terms energy: -83.804276 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -12.562 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: 3 ===================================== Write number: 565 Temperature: 0.822222 Total energy: -332.397770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.367391 (E_RNA) where: Base-Base interactions energy: -243.209 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.424 local terms energy: -89.733897 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.970 (S_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: 565 Temperature: 0.866667 Total energy: -318.341621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.341621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631594 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.397 local terms energy: -94.161776 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -16.583 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: 6 ===================================== Write number: 565 Temperature: 0.911111 Total energy: -273.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.263580 (E_RNA) where: Base-Base interactions energy: -193.791 where: short stacking energy: -70.582 Base-Backbone interact. energy: 1.176 local terms energy: -85.057800 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 565 Temperature: 0.955556 Total energy: -304.138161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.138161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.785726 (E_RNA) where: Base-Base interactions energy: -217.687 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.284 local terms energy: -91.814643 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 5.648 (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: 5 ===================================== Write number: 565 Temperature: 1.000000 Total energy: -266.329646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.329646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216820 (E_RNA) where: Base-Base interactions energy: -183.014 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.745 local terms energy: -90.458285 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 7.887 (S_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: 566 Temperature: 0.600000 Total energy: -384.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.669966 (E_RNA) where: Base-Base interactions energy: -271.184 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.001 local terms energy: -113.623554 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 566 Temperature: 0.644444 Total energy: -356.811590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.811590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138136 (E_RNA) where: Base-Base interactions energy: -262.552 where: short stacking energy: -94.554 Base-Backbone interact. energy: -1.127 local terms energy: -93.496677 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 566 Temperature: 0.688889 Total energy: -349.779129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.779129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.611849 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.018 local terms energy: -110.179748 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 566 Temperature: 0.733333 Total energy: -338.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570494 (E_RNA) where: Base-Base interactions energy: -252.380 where: short stacking energy: -96.042 Base-Backbone interact. energy: 1.673 local terms energy: -88.151853 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 566 Temperature: 0.777778 Total energy: -321.778945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.778945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.080464 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.450 local terms energy: -88.270515 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -12.687 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: 3 ===================================== Write number: 566 Temperature: 0.822222 Total energy: -321.942540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834272 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.651 local terms energy: -91.668630 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.892 (S_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: 566 Temperature: 0.866667 Total energy: -328.780287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.780287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.856480 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -86.807 Base-Backbone interact. energy: -1.055 local terms energy: -97.186292 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -16.758 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: 6 ===================================== Write number: 566 Temperature: 0.911111 Total energy: -271.233640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.233640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616875 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -76.941 Base-Backbone interact. energy: -0.142 local terms energy: -78.319785 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 2.383 (S_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: 566 Temperature: 0.955556 Total energy: -299.272077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.425675 (E_RNA) where: Base-Base interactions energy: -221.545 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.531 local terms energy: -82.350416 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 5.154 (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: 566 Temperature: 1.000000 Total energy: -262.519032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.519032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.850603 (E_RNA) where: Base-Base interactions energy: -189.368 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.915 local terms energy: -80.567659 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 8.332 (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: 8 ===================================== Write number: 567 Temperature: 0.600000 Total energy: -387.223590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330716 (E_RNA) where: Base-Base interactions energy: -274.353 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.000 local terms energy: -112.977448 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -30.623 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: 4 ===================================== Write number: 567 Temperature: 0.644444 Total energy: -362.194358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.194358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.675873 (E_RNA) where: Base-Base interactions energy: -261.286 where: short stacking energy: -93.777 Base-Backbone interact. energy: -1.019 local terms energy: -100.370697 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -21.902 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: 3, replica: 10 ===================================== Write number: 567 Temperature: 0.688889 Total energy: -347.796618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.796618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143364 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.162 local terms energy: -110.702801 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 567 Temperature: 0.733333 Total energy: -339.383550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.383550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592932 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.080 local terms energy: -97.512457 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 567 Temperature: 0.777778 Total energy: -321.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.102160 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.048 local terms energy: -90.790034 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -14.375 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: 567 Temperature: 0.822222 Total energy: -328.650878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.650878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652898 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -96.206 Base-Backbone interact. energy: -1.155 local terms energy: -85.941643 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -17.683 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: 7, replica: 1 ===================================== Write number: 567 Temperature: 0.866667 Total energy: -323.596008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.596008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.602013 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -86.762 Base-Backbone interact. energy: 0.875 local terms energy: -90.038781 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -16.989 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: 8, replica: 7 ===================================== Write number: 567 Temperature: 0.911111 Total energy: -289.910771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.420159 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.374 local terms energy: -93.645468 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 5.509 (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: 6 ===================================== Write number: 567 Temperature: 0.955556 Total energy: -270.823235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.823235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.309793 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -75.560 Base-Backbone interact. energy: -1.074 local terms energy: -78.049321 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 2.487 (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: 5 ===================================== Write number: 567 Temperature: 1.000000 Total energy: -273.664246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.664246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734605 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.921 local terms energy: -93.160010 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 10.070 (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: 8 ===================================== Write number: 568 Temperature: 0.600000 Total energy: -391.091465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.352249 (E_RNA) where: Base-Base interactions energy: -278.243 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.000 local terms energy: -113.109449 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -28.970 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: 4 ===================================== Write number: 568 Temperature: 0.644444 Total energy: -352.043394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.043394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.164275 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -94.164 Base-Backbone interact. energy: -1.077 local terms energy: -95.903462 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -20.835 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: 2 ===================================== Write number: 568 Temperature: 0.688889 Total energy: -340.779069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.779069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956594 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.877 local terms energy: -90.147628 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -14.617 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: 10 ===================================== Write number: 568 Temperature: 0.733333 Total energy: -341.193597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.193597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.520844 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.074 local terms energy: -106.188617 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 568 Temperature: 0.777778 Total energy: -332.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.323425 (E_RNA) where: Base-Base interactions energy: -241.598 where: short stacking energy: -94.899 Base-Backbone interact. energy: -1.292 local terms energy: -90.434052 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.857 (S_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: 568 Temperature: 0.822222 Total energy: -324.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.519872 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -88.176 Base-Backbone interact. energy: 0.448 local terms energy: -95.972858 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -14.374 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: 7, replica: 1 ===================================== Write number: 568 Temperature: 0.866667 Total energy: -330.180750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.180750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.375319 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.357 local terms energy: -90.636571 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -22.911 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: 7 ===================================== Write number: 568 Temperature: 0.911111 Total energy: -291.658316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.658316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.030433 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.452 local terms energy: -88.524924 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 5.372 (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: 6 ===================================== Write number: 568 Temperature: 0.955556 Total energy: -264.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.771970 (E_RNA) where: Base-Base interactions energy: -190.780 where: short stacking energy: -72.158 Base-Backbone interact. energy: 0.791 local terms energy: -77.782695 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 3.559 (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: 568 Temperature: 1.000000 Total energy: -263.354954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.354954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.890319 (E_RNA) where: Base-Base interactions energy: -182.053 where: short stacking energy: -70.705 Base-Backbone interact. energy: -0.715 local terms energy: -88.122253 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 7.535 (S_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: 569 Temperature: 0.600000 Total energy: -388.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784794 (E_RNA) where: Base-Base interactions energy: -275.857 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.000 local terms energy: -112.927269 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.361 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: 4 ===================================== Write number: 569 Temperature: 0.644444 Total energy: -354.062237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.062237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.251335 (E_RNA) where: Base-Base interactions energy: -255.691 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.926 local terms energy: -97.634778 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -20.070 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: 3, replica: 2 ===================================== Write number: 569 Temperature: 0.688889 Total energy: -343.382324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.382324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.461807 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -95.072 Base-Backbone interact. energy: -1.220 local terms energy: -95.187722 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -17.845 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: 569 Temperature: 0.733333 Total energy: -337.625782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.625782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.053228 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.251 local terms energy: -101.912282 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 569 Temperature: 0.777778 Total energy: -329.189116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.189116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.078826 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -93.697 Base-Backbone interact. energy: 0.763 local terms energy: -93.427811 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -21.680 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: 6, replica: 1 ===================================== Write number: 569 Temperature: 0.822222 Total energy: -331.376998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.376998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526578 (E_RNA) where: Base-Base interactions energy: -235.410 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.471 local terms energy: -95.645262 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -23.097 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: 9 ===================================== Write number: 569 Temperature: 0.866667 Total energy: -319.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.703072 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.212 local terms energy: -91.218256 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -15.312 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: 8, replica: 7 ===================================== Write number: 569 Temperature: 0.911111 Total energy: -299.134724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.876588 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.548 local terms energy: -86.940586 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -22.857 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: 6 ===================================== Write number: 569 Temperature: 0.955556 Total energy: -267.894426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.894426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.104800 (E_RNA) where: Base-Base interactions energy: -194.103 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.111 local terms energy: -77.890925 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 4.210 (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: 5 ===================================== Write number: 569 Temperature: 1.000000 Total energy: -262.001681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.001681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.974842 (E_RNA) where: Base-Base interactions energy: -187.410 where: short stacking energy: -77.602 Base-Backbone interact. energy: -1.286 local terms energy: -82.277976 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 8.973 (S_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: 570 Temperature: 0.600000 Total energy: -383.083927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.083927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326388 (E_RNA) where: Base-Base interactions energy: -275.139 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.239 local terms energy: -107.948334 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.803 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: 4 ===================================== Write number: 570 Temperature: 0.644444 Total energy: -359.539992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.539992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.678230 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.989 local terms energy: -99.596394 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -21.697 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: 2 ===================================== Write number: 570 Temperature: 0.688889 Total energy: -347.710396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.710396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.712171 (E_RNA) where: Base-Base interactions energy: -250.462 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.959 local terms energy: -96.290259 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -15.320 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: 570 Temperature: 0.733333 Total energy: -336.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.856220 (E_RNA) where: Base-Base interactions energy: -242.708 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.486 local terms energy: -100.845653 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 570 Temperature: 0.777778 Total energy: -328.649434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.649434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.133963 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.983 local terms energy: -91.334510 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 1.485 (S_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: 570 Temperature: 0.822222 Total energy: -333.196985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.196985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.261071 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.181 local terms energy: -95.484900 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -18.777 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: 7 ===================================== Write number: 570 Temperature: 0.866667 Total energy: -301.517212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.517212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962264 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -85.660 Base-Backbone interact. energy: -0.198 local terms energy: -95.896651 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -20.145 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: 9 ===================================== Write number: 570 Temperature: 0.911111 Total energy: -302.290349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.810729 (E_RNA) where: Base-Base interactions energy: -217.200 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.363 local terms energy: -85.248222 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -16.291 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: 9, replica: 5 ===================================== Write number: 570 Temperature: 0.955556 Total energy: -261.879004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.879004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.876936 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -81.280 Base-Backbone interact. energy: -1.300 local terms energy: -91.577372 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 7.998 (S_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: 570 Temperature: 1.000000 Total energy: -253.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.047134 (E_RNA) where: Base-Base interactions energy: -183.941 where: short stacking energy: -70.124 Base-Backbone interact. energy: 1.059 local terms energy: -72.165143 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 1.704 (S_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: 571 Temperature: 0.600000 Total energy: -385.831156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.831156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.041325 (E_RNA) where: Base-Base interactions energy: -275.441 where: short stacking energy: -121.200 Base-Backbone interact. energy: -0.239 local terms energy: -110.361763 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -30.172 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: 4 ===================================== Write number: 571 Temperature: 0.644444 Total energy: -356.683206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.683206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756775 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -94.375 Base-Backbone interact. energy: -1.211 local terms energy: -97.292935 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -23.210 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: 2 ===================================== Write number: 571 Temperature: 0.688889 Total energy: -341.770478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.770478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.928271 (E_RNA) where: Base-Base interactions energy: -249.473 where: short stacking energy: -95.824 Base-Backbone interact. energy: -0.350 local terms energy: -92.104473 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -15.731 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: 3 ===================================== Write number: 571 Temperature: 0.733333 Total energy: -326.526124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.526124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437595 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.842 local terms energy: -90.502182 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.911 (S_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: 571 Temperature: 0.777778 Total energy: -334.724219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.724219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.818057 (E_RNA) where: Base-Base interactions energy: -234.193 where: short stacking energy: -99.391 Base-Backbone interact. energy: -0.158 local terms energy: -106.466987 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 6.094 (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: 1 ===================================== Write number: 571 Temperature: 0.822222 Total energy: -327.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.759264 (E_RNA) where: Base-Base interactions energy: -234.169 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.564 local terms energy: -93.026207 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -19.744 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: 7, replica: 7 ===================================== Write number: 571 Temperature: 0.866667 Total energy: -308.692536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.692536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.354627 (E_RNA) where: Base-Base interactions energy: -223.151 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.275 local terms energy: -90.928905 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 5.662 (S_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: 571 Temperature: 0.911111 Total energy: -317.225756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.225756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.665568 (E_RNA) where: Base-Base interactions energy: -224.941 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.209 local terms energy: -92.515093 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -17.020 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: 9, replica: 5 ===================================== Write number: 571 Temperature: 0.955556 Total energy: -259.359805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.359805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.502925 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -73.523 Base-Backbone interact. energy: 0.801 local terms energy: -88.036848 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 571 Temperature: 1.000000 Total energy: -261.999673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.999673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.248342 (E_RNA) where: Base-Base interactions energy: -193.955 where: short stacking energy: -79.945 Base-Backbone interact. energy: 1.854 local terms energy: -74.147196 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 4.249 (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: 8 ===================================== Write number: 572 Temperature: 0.600000 Total energy: -389.896674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.896674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.952086 (E_RNA) where: Base-Base interactions energy: -275.882 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.002 local terms energy: -114.068580 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -30.141 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: 4 ===================================== Write number: 572 Temperature: 0.644444 Total energy: -344.736978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.960250 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.815 local terms energy: -88.998470 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -21.251 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: 3 ===================================== Write number: 572 Temperature: 0.688889 Total energy: -338.474414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.474414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.678802 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.619 local terms energy: -96.871882 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 1.204 (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: 572 Temperature: 0.733333 Total energy: -339.871959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890931 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.947 local terms energy: -97.243048 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -17.339 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: 572 Temperature: 0.777778 Total energy: -339.058071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.096961 (E_RNA) where: Base-Base interactions energy: -244.084 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.027 local terms energy: -101.986055 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 7.039 (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: 1 ===================================== Write number: 572 Temperature: 0.822222 Total energy: -317.755312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.755312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.034837 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -89.594 Base-Backbone interact. energy: -0.550 local terms energy: -92.899458 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -20.333 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: 9 ===================================== Write number: 572 Temperature: 0.866667 Total energy: -316.299513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.299513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506513 (E_RNA) where: Base-Base interactions energy: -237.493 where: short stacking energy: -91.507 Base-Backbone interact. energy: 1.019 local terms energy: -80.033327 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -12.475 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: 7 ===================================== Write number: 572 Temperature: 0.911111 Total energy: -302.260600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.260600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.306503 (E_RNA) where: Base-Base interactions energy: -209.078 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.284 local terms energy: -98.943633 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 6.046 (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: 5 ===================================== Write number: 572 Temperature: 0.955556 Total energy: -273.070768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.070768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.169691 (E_RNA) where: Base-Base interactions energy: -187.225 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.629 local terms energy: -93.733569 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 572 Temperature: 1.000000 Total energy: -255.404588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.404588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.232256 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -74.095 Base-Backbone interact. energy: -0.226 local terms energy: -62.667176 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 6.828 (S_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: 573 Temperature: 0.600000 Total energy: -386.905493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.905493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.905493 (E_RNA) where: Base-Base interactions energy: -275.825 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.000 local terms energy: -111.080545 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -29.572 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: 573 Temperature: 0.644444 Total energy: -342.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.249088 (E_RNA) where: Base-Base interactions energy: -249.715 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.015 local terms energy: -93.521265 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 573 Temperature: 0.688889 Total energy: -350.056945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.056945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.281605 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.864 local terms energy: -86.544718 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -22.285 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: 2 ===================================== Write number: 573 Temperature: 0.733333 Total energy: -348.795360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.905912 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.951 local terms energy: -103.769901 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -15.898 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: 10 ===================================== Write number: 573 Temperature: 0.777778 Total energy: -340.715783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.715783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.056525 (E_RNA) where: Base-Base interactions energy: -241.777 where: short stacking energy: -108.734 Base-Backbone interact. energy: 1.269 local terms energy: -107.547939 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -25.133 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: 6, replica: 9 ===================================== Write number: 573 Temperature: 0.822222 Total energy: -321.497404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.497404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.625629 (E_RNA) where: Base-Base interactions energy: -230.151 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.286 local terms energy: -91.189367 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -13.801 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: 573 Temperature: 0.866667 Total energy: -318.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393148 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.224 local terms energy: -97.763644 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -22.011 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: 8, replica: 7 ===================================== Write number: 573 Temperature: 0.911111 Total energy: -304.012557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.150407 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -92.741 Base-Backbone interact. energy: 0.419 local terms energy: -92.725752 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -21.580 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: 9, replica: 5 ===================================== Write number: 573 Temperature: 0.955556 Total energy: -266.879313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.879313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129673 (E_RNA) where: Base-Base interactions energy: -179.063 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.533 local terms energy: -94.533696 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 7.250 (S_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: 573 Temperature: 1.000000 Total energy: -265.716164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.716164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.497402 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -67.123 Base-Backbone interact. energy: 0.156 local terms energy: -74.524187 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 5.781 (S_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: 574 Temperature: 0.600000 Total energy: -392.099154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.099154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252218 (E_RNA) where: Base-Base interactions energy: -277.431 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.082 local terms energy: -114.752553 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 574 Temperature: 0.644444 Total energy: -346.332452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.332452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.291422 (E_RNA) where: Base-Base interactions energy: -254.335 where: short stacking energy: -103.419 Base-Backbone interact. energy: 0.639 local terms energy: -93.595919 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.959 (S_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: 0.688889 Total energy: -355.909957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.948322 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -93.068 Base-Backbone interact. energy: 1.075 local terms energy: -96.128978 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -14.799 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: 4 ===================================== Write number: 574 Temperature: 0.733333 Total energy: -347.362229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.362229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549357 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -89.947 Base-Backbone interact. energy: -1.238 local terms energy: -89.698514 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -21.282 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: 9 ===================================== Write number: 574 Temperature: 0.777778 Total energy: -321.612376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.612376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.650751 (E_RNA) where: Base-Base interactions energy: -229.165 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.684 local terms energy: -91.802264 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -16.374 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: 574 Temperature: 0.822222 Total energy: -333.972470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.972470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.423026 (E_RNA) where: Base-Base interactions energy: -242.266 where: short stacking energy: -104.154 Base-Backbone interact. energy: 0.592 local terms energy: -100.643618 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 574 Temperature: 0.866667 Total energy: -305.297894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.297894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463464 (E_RNA) where: Base-Base interactions energy: -216.047 where: short stacking energy: -90.275 Base-Backbone interact. energy: -0.226 local terms energy: -94.190252 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 5.166 (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: 1 ===================================== Write number: 574 Temperature: 0.911111 Total energy: -314.259875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.259875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.435281 (E_RNA) where: Base-Base interactions energy: -227.800 where: short stacking energy: -89.532 Base-Backbone interact. energy: 0.111 local terms energy: -86.964078 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 574 Temperature: 0.955556 Total energy: -276.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.303950 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -71.207 Base-Backbone interact. energy: -0.379 local terms energy: -81.181665 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 5.981 (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: 574 Temperature: 1.000000 Total energy: -262.249048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.385430 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -73.668 Base-Backbone interact. energy: -0.415 local terms energy: -89.789635 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -21.617 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: 1, replica: 8 ===================================== Write number: 575 Temperature: 0.600000 Total energy: -389.895658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.099055 (E_RNA) where: Base-Base interactions energy: -271.120 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.855 local terms energy: -118.124306 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.693 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: 2 ===================================== Write number: 575 Temperature: 0.644444 Total energy: -348.789157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.789157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.836138 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -93.955 Base-Backbone interact. energy: 0.959 local terms energy: -94.335290 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -15.567 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: 3 ===================================== Write number: 575 Temperature: 0.688889 Total energy: -346.206966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.206966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.034297 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.865 local terms energy: -95.838609 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.827 (S_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: 575 Temperature: 0.733333 Total energy: -345.514725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.713790 (E_RNA) where: Base-Base interactions energy: -253.506 where: short stacking energy: -92.537 Base-Backbone interact. energy: -1.936 local terms energy: -90.271810 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -19.621 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: 9 ===================================== Write number: 575 Temperature: 0.777778 Total energy: -327.026582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.026582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.163841 (E_RNA) where: Base-Base interactions energy: -235.004 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.295 local terms energy: -91.864909 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -18.662 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: 7 ===================================== Write number: 575 Temperature: 0.822222 Total energy: -313.281039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.547927 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.146 local terms energy: -96.204367 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 6.267 (S_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: 575 Temperature: 0.866667 Total energy: -326.815899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.815899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.741184 (E_RNA) where: Base-Base interactions energy: -236.192 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.061 local terms energy: -98.055878 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 575 Temperature: 0.911111 Total energy: -320.717173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.971133 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.068 local terms energy: -96.351728 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -19.621 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: 6 ===================================== Write number: 575 Temperature: 0.955556 Total energy: -262.851176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.851176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481075 (E_RNA) where: Base-Base interactions energy: -201.044 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.262 local terms energy: -66.174995 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 4.630 (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: 575 Temperature: 1.000000 Total energy: -271.536118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.536118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.388230 (E_RNA) where: Base-Base interactions energy: -193.932 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.041 local terms energy: -86.415208 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 8.852 (S_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: 576 Temperature: 0.600000 Total energy: -388.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.622197 (E_RNA) where: Base-Base interactions energy: -271.882 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.673 local terms energy: -116.067378 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -31.922 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: 2 ===================================== Write number: 576 Temperature: 0.644444 Total energy: -351.460123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.486850 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -95.048 Base-Backbone interact. energy: -1.414 local terms energy: -92.224305 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -16.923 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: 4 ===================================== Write number: 576 Temperature: 0.688889 Total energy: -351.556501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.556501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.720746 (E_RNA) where: Base-Base interactions energy: -258.448 where: short stacking energy: -97.727 Base-Backbone interact. energy: -1.449 local terms energy: -92.147256 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 576 Temperature: 0.733333 Total energy: -346.444349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.331179 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -100.141 Base-Backbone interact. energy: -1.244 local terms energy: -94.224010 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.887 (S_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: 576 Temperature: 0.777778 Total energy: -332.249229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.411422 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.097 local terms energy: -95.903700 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -16.770 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: 576 Temperature: 0.822222 Total energy: -313.565587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.565587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.509321 (E_RNA) where: Base-Base interactions energy: -223.849 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.292 local terms energy: -95.368026 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -24.808 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: 7, replica: 10 ===================================== Write number: 576 Temperature: 0.866667 Total energy: -323.432820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.422711 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.215 local terms energy: -94.138816 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 576 Temperature: 0.911111 Total energy: -321.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.050099 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.516 local terms energy: -90.008903 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -19.481 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: 9, replica: 5 ===================================== Write number: 576 Temperature: 0.955556 Total energy: -271.909594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.909594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.984132 (E_RNA) where: Base-Base interactions energy: -185.237 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.341 local terms energy: -96.867491 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 576 Temperature: 1.000000 Total energy: -273.947821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.947821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.165681 (E_RNA) where: Base-Base interactions energy: -196.109 where: short stacking energy: -75.000 Base-Backbone interact. energy: 0.855 local terms energy: -83.911545 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 5.218 (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: 8 ===================================== Write number: 577 Temperature: 0.600000 Total energy: -388.854577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.043707 (E_RNA) where: Base-Base interactions energy: -276.670 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.576 local terms energy: -111.798154 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.553 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: 4 ===================================== Write number: 577 Temperature: 0.644444 Total energy: -353.503371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.503371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.849489 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.955 local terms energy: -92.436347 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -20.951 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: 3, replica: 2 ===================================== Write number: 577 Temperature: 0.688889 Total energy: -348.904943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.904943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.933879 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.675 local terms energy: -94.215646 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -16.548 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: 3 ===================================== Write number: 577 Temperature: 0.733333 Total energy: -339.180849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.075651 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -98.544 Base-Backbone interact. energy: 0.149 local terms energy: -90.061772 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.895 (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: 9 ===================================== Write number: 577 Temperature: 0.777778 Total energy: -321.410969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.410969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520363 (E_RNA) where: Base-Base interactions energy: -232.224 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.161 local terms energy: -89.135350 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -15.481 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: 10 ===================================== Write number: 577 Temperature: 0.822222 Total energy: -321.289110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.289110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286538 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.209 local terms energy: -98.902624 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 577 Temperature: 0.866667 Total energy: -306.566066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.566066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.691247 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.407 local terms energy: -92.618228 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 6.125 (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: 1 ===================================== Write number: 577 Temperature: 0.911111 Total energy: -319.312467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.312467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.469985 (E_RNA) where: Base-Base interactions energy: -230.106 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.171 local terms energy: -89.193055 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -16.961 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: 9, replica: 5 ===================================== Write number: 577 Temperature: 0.955556 Total energy: -281.484911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.484911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.752865 (E_RNA) where: Base-Base interactions energy: -195.283 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.635 local terms energy: -96.328082 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 577 Temperature: 1.000000 Total energy: -277.120742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.120742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.932812 (E_RNA) where: Base-Base interactions energy: -194.974 where: short stacking energy: -84.644 Base-Backbone interact. energy: -1.148 local terms energy: -81.811286 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.812 (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: 8 ===================================== Write number: 578 Temperature: 0.600000 Total energy: -390.816354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.816354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.909454 (E_RNA) where: Base-Base interactions energy: -280.190 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.684 local terms energy: -110.147864 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 578 Temperature: 0.644444 Total energy: -359.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898839 (E_RNA) where: Base-Base interactions energy: -263.626 where: short stacking energy: -94.543 Base-Backbone interact. energy: -1.250 local terms energy: -95.252593 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 578 Temperature: 0.688889 Total energy: -342.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.060243 (E_RNA) where: Base-Base interactions energy: -251.682 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.098 local terms energy: -91.279615 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -17.073 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: 3 ===================================== Write number: 578 Temperature: 0.733333 Total energy: -336.597953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.597953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.771111 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -100.338 Base-Backbone interact. energy: -1.171 local terms energy: -93.075493 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 1.173 (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: 9 ===================================== Write number: 578 Temperature: 0.777778 Total energy: -325.337288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.337288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.406920 (E_RNA) where: Base-Base interactions energy: -243.512 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.322 local terms energy: -81.572638 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -16.460 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: 10 ===================================== Write number: 578 Temperature: 0.822222 Total energy: -325.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.933910 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.415 local terms energy: -97.726267 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 578 Temperature: 0.866667 Total energy: -324.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860547 (E_RNA) where: Base-Base interactions energy: -234.296 where: short stacking energy: -89.653 Base-Backbone interact. energy: -0.340 local terms energy: -90.501065 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 578 Temperature: 0.911111 Total energy: -315.169503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.169503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504303 (E_RNA) where: Base-Base interactions energy: -216.676 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.867 local terms energy: -102.962030 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 5.335 (S_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: 578 Temperature: 0.955556 Total energy: -273.640280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.640280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.053412 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.554 local terms energy: -91.334681 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 8.413 (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: 6 ===================================== Write number: 578 Temperature: 1.000000 Total energy: -274.409930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.409930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.331663 (E_RNA) where: Base-Base interactions energy: -193.686 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.546 local terms energy: -85.099504 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.805 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: 8 ===================================== Write number: 579 Temperature: 0.600000 Total energy: -391.769544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.881610 (E_RNA) where: Base-Base interactions energy: -275.422 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.001 local terms energy: -116.837173 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 579 Temperature: 0.644444 Total energy: -353.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.299233 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -92.141 Base-Backbone interact. energy: -1.578 local terms energy: -98.063202 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -15.647 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: 4 ===================================== Write number: 579 Temperature: 0.688889 Total energy: -362.764756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.764756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.045178 (E_RNA) where: Base-Base interactions energy: -267.121 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.665 local terms energy: -95.258434 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -20.733 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: 4, replica: 3 ===================================== Write number: 579 Temperature: 0.733333 Total energy: -334.832831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.832831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.860583 (E_RNA) where: Base-Base interactions energy: -244.674 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.922 local terms energy: -90.264471 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 1.028 (S_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: 579 Temperature: 0.777778 Total energy: -330.132852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.132852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.257654 (E_RNA) where: Base-Base interactions energy: -243.604 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.456 local terms energy: -86.197322 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -13.920 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: 579 Temperature: 0.822222 Total energy: -334.060227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.060227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421105 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.524 local terms energy: -100.146396 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 579 Temperature: 0.866667 Total energy: -319.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.905913 (E_RNA) where: Base-Base interactions energy: -226.997 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.300 local terms energy: -92.608395 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -20.422 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: 7 ===================================== Write number: 579 Temperature: 0.911111 Total energy: -303.693976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.693976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.168428 (E_RNA) where: Base-Base interactions energy: -212.769 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.507 local terms energy: -95.891866 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 5.474 (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: 5 ===================================== Write number: 579 Temperature: 0.955556 Total energy: -276.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.707431 (E_RNA) where: Base-Base interactions energy: -199.875 where: short stacking energy: -80.181 Base-Backbone interact. energy: -0.758 local terms energy: -85.582475 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 579 Temperature: 1.000000 Total energy: -288.832418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556746 (E_RNA) where: Base-Base interactions energy: -200.761 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.118 local terms energy: -88.677352 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.724 (S_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: 580 Temperature: 0.600000 Total energy: -391.437656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.437656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477821 (E_RNA) where: Base-Base interactions energy: -281.868 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.001 local terms energy: -110.017769 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 580 Temperature: 0.644444 Total energy: -349.030719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.030719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.059950 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.326 local terms energy: -96.094119 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -17.747 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: 3 ===================================== Write number: 580 Temperature: 0.688889 Total energy: -335.265582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.265582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.774526 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -100.253 Base-Backbone interact. energy: 0.469 local terms energy: -93.900647 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 580 Temperature: 0.733333 Total energy: -338.254805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.254805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.606790 (E_RNA) where: Base-Base interactions energy: -245.929 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.919 local terms energy: -91.758442 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -21.221 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: 10 ===================================== Write number: 580 Temperature: 0.777778 Total energy: -330.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.771211 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.105 local terms energy: -101.929216 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 580 Temperature: 0.822222 Total energy: -318.588736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.588736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.915290 (E_RNA) where: Base-Base interactions energy: -235.810 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.858 local terms energy: -83.299317 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 580 Temperature: 0.866667 Total energy: -320.801943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.801943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.805185 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.112 local terms energy: -91.075161 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -17.698 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: 7 ===================================== Write number: 580 Temperature: 0.911111 Total energy: -297.248534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.248534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.285220 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.910 local terms energy: -86.608735 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 5.037 (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: 6 ===================================== Write number: 580 Temperature: 0.955556 Total energy: -285.495619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.495619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.387067 (E_RNA) where: Base-Base interactions energy: -210.695 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.696 local terms energy: -75.996046 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 1.891 (S_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: 580 Temperature: 1.000000 Total energy: -270.067047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.083024 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.531 local terms energy: -78.143255 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 581 Temperature: 0.600000 Total energy: -385.501082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.729610 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.042 local terms energy: -115.523239 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 581 Temperature: 0.644444 Total energy: -356.844953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.844953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.864105 (E_RNA) where: Base-Base interactions energy: -259.031 where: short stacking energy: -98.110 Base-Backbone interact. energy: -0.753 local terms energy: -97.080258 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -16.456 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: 3 ===================================== Write number: 581 Temperature: 0.688889 Total energy: -338.575359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.371941 (E_RNA) where: Base-Base interactions energy: -247.231 where: short stacking energy: -103.139 Base-Backbone interact. energy: 0.797 local terms energy: -93.153039 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 581 Temperature: 0.733333 Total energy: -331.464836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.464836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.442078 (E_RNA) where: Base-Base interactions energy: -243.830 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.046 local terms energy: -93.680733 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 581 Temperature: 0.777778 Total energy: -346.283185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.443697 (E_RNA) where: Base-Base interactions energy: -255.589 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.875 local terms energy: -89.979287 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -19.789 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: 1 ===================================== Write number: 581 Temperature: 0.822222 Total energy: -332.290040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.290040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.461252 (E_RNA) where: Base-Base interactions energy: -236.287 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.118 local terms energy: -96.056083 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -18.979 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: 9 ===================================== Write number: 581 Temperature: 0.866667 Total energy: -314.754197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.754197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.148742 (E_RNA) where: Base-Base interactions energy: -230.527 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.451 local terms energy: -84.170330 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -12.804 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: 8, replica: 6 ===================================== Write number: 581 Temperature: 0.911111 Total energy: -285.364030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.364030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.147075 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -86.850 Base-Backbone interact. energy: -0.129 local terms energy: -76.115810 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.783 (S_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: 581 Temperature: 0.955556 Total energy: -294.983321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.983321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132460 (E_RNA) where: Base-Base interactions energy: -209.109 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.547 local terms energy: -90.477225 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 5.149 (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: 581 Temperature: 1.000000 Total energy: -277.317554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.317554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.187952 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.431 local terms energy: -89.607545 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 582 Temperature: 0.600000 Total energy: -398.991826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.991826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.077574 (E_RNA) where: Base-Base interactions energy: -281.537 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.041 local terms energy: -117.880230 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 582 Temperature: 0.644444 Total energy: -359.677504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.677504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756159 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -98.510 Base-Backbone interact. energy: -0.708 local terms energy: -100.797814 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -16.851 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: 10 ===================================== Write number: 582 Temperature: 0.688889 Total energy: -348.193235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.480901 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.091 local terms energy: -105.624427 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 6.288 (S_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: 0.733333 Total energy: -345.037966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.037966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970855 (E_RNA) where: Base-Base interactions energy: -252.276 where: short stacking energy: -102.693 Base-Backbone interact. energy: -0.977 local terms energy: -92.717752 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.933 (S_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: 582 Temperature: 0.777778 Total energy: -339.425591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.425591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.705605 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.397 local terms energy: -103.078680 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -22.454 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: 6, replica: 4 ===================================== Write number: 582 Temperature: 0.822222 Total energy: -332.489612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.489612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.613795 (E_RNA) where: Base-Base interactions energy: -240.875 where: short stacking energy: -85.661 Base-Backbone interact. energy: -1.354 local terms energy: -91.238988 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 582 Temperature: 0.866667 Total energy: -292.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.396406 (E_RNA) where: Base-Base interactions energy: -208.801 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.044 local terms energy: -86.551004 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 2.828 (S_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: 582 Temperature: 0.911111 Total energy: -327.013938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.122940 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.585 local terms energy: -89.350613 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 582 Temperature: 0.955556 Total energy: -262.891806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.891806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.898927 (E_RNA) where: Base-Base interactions energy: -192.405 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.541 local terms energy: -80.867554 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 582 Temperature: 1.000000 Total energy: -285.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.972317 (E_RNA) where: Base-Base interactions energy: -202.371 where: short stacking energy: -87.064 Base-Backbone interact. energy: -1.414 local terms energy: -88.187317 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 6.704 (S_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: 583 Temperature: 0.600000 Total energy: -395.621760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767761 (E_RNA) where: Base-Base interactions energy: -279.960 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.289 local terms energy: -115.657219 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 583 Temperature: 0.644444 Total energy: -339.287778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.287778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.042473 (E_RNA) where: Base-Base interactions energy: -241.341 where: short stacking energy: -107.640 Base-Backbone interact. energy: 0.077 local terms energy: -105.777708 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 7.755 (S_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: 0.688889 Total energy: -342.068162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.068162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.592632 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -95.560 Base-Backbone interact. energy: -1.285 local terms energy: -96.619395 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -15.825 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: 4, replica: 1 ===================================== Write number: 583 Temperature: 0.733333 Total energy: -343.754116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.754116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.774839 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.337 local terms energy: -106.938478 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.217 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: 3 ===================================== Write number: 583 Temperature: 0.777778 Total energy: -326.646203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.646203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.521971 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.376 local terms energy: -87.541999 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.876 (S_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: 583 Temperature: 0.822222 Total energy: -336.620585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.869268 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -88.785 Base-Backbone interact. energy: -1.399 local terms energy: -87.496760 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -20.264 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: 7, replica: 6 ===================================== Write number: 583 Temperature: 0.866667 Total energy: -296.908557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.599310 (E_RNA) where: Base-Base interactions energy: -209.718 where: short stacking energy: -89.503 Base-Backbone interact. energy: -0.001 local terms energy: -89.880857 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 2.691 (S_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: 583 Temperature: 0.911111 Total energy: -320.353190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.353190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.353190 (E_RNA) where: Base-Base interactions energy: -235.579 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.207 local terms energy: -84.566962 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -13.142 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: 9, replica: 5 ===================================== Write number: 583 Temperature: 0.955556 Total energy: -258.140677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.140677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.355126 (E_RNA) where: Base-Base interactions energy: -178.204 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.449 local terms energy: -90.663889 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 583 Temperature: 1.000000 Total energy: -287.605393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.605393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.072558 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -85.888 Base-Backbone interact. energy: -1.264 local terms energy: -77.517447 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 5.467 (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: 8 ===================================== Write number: 584 Temperature: 0.600000 Total energy: -384.743130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.743130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.809453 (E_RNA) where: Base-Base interactions energy: -277.968 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.238 local terms energy: -106.938527 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 584 Temperature: 0.644444 Total energy: -345.164151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.164151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.098997 (E_RNA) where: Base-Base interactions energy: -239.904 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.449 local terms energy: -112.746099 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 7.935 (S_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: 584 Temperature: 0.688889 Total energy: -347.165848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.192186 (E_RNA) where: Base-Base interactions energy: -237.432 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.140 local terms energy: -109.620380 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -23.518 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: 2 ===================================== Write number: 584 Temperature: 0.733333 Total energy: -344.142243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.829382 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -95.464 Base-Backbone interact. energy: 0.468 local terms energy: -94.343632 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -14.821 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: 5, replica: 3 ===================================== Write number: 584 Temperature: 0.777778 Total energy: -332.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659401 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.236 local terms energy: -87.911172 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.635 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: 6, replica: 4 ===================================== Write number: 584 Temperature: 0.822222 Total energy: -325.689084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.689084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.736076 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -85.862 Base-Backbone interact. energy: -1.065 local terms energy: -82.672857 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 584 Temperature: 0.866667 Total energy: -314.280770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.280770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350111 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.356 local terms energy: -85.148857 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -14.394 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: 6 ===================================== Write number: 584 Temperature: 0.911111 Total energy: -288.373197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.373197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.386747 (E_RNA) where: Base-Base interactions energy: -199.365 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.003 local terms energy: -91.018557 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 2.014 (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: 584 Temperature: 0.955556 Total energy: -284.849682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.849682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.584354 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.690 local terms energy: -91.699025 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 6.735 (S_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: 584 Temperature: 1.000000 Total energy: -268.412922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.412922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.791169 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -78.094 Base-Backbone interact. energy: -0.577 local terms energy: -96.923373 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 585 Temperature: 0.600000 Total energy: -393.489558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.489558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.591731 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -122.132 Base-Backbone interact. energy: -0.239 local terms energy: -114.792652 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -32.332 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: 585 Temperature: 0.644444 Total energy: -341.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.114287 (E_RNA) where: Base-Base interactions energy: -237.492 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.661 local terms energy: -103.961179 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.428 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: 10 ===================================== Write number: 585 Temperature: 0.688889 Total energy: -336.137387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.368220 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.069 local terms energy: -108.380037 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 585 Temperature: 0.733333 Total energy: -337.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.528093 (E_RNA) where: Base-Base interactions energy: -249.256 where: short stacking energy: -103.273 Base-Backbone interact. energy: -1.673 local terms energy: -88.271768 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 585 Temperature: 0.777778 Total energy: -338.436104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.436104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.742988 (E_RNA) where: Base-Base interactions energy: -253.551 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.157 local terms energy: -85.035316 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -17.173 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: 6, replica: 9 ===================================== Write number: 585 Temperature: 0.822222 Total energy: -314.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.717916 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.826 local terms energy: -86.435516 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -15.910 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: 4 ===================================== Write number: 585 Temperature: 0.866667 Total energy: -324.181859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.525476 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -84.044 Base-Backbone interact. energy: -1.178 local terms energy: -83.826033 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 585 Temperature: 0.911111 Total energy: -292.565775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.565775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.327067 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -83.770 Base-Backbone interact. energy: 0.909 local terms energy: -86.070729 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.761 (S_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: 585 Temperature: 0.955556 Total energy: -288.062896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.062896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.720208 (E_RNA) where: Base-Base interactions energy: -199.905 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.378 local terms energy: -94.437544 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 6.657 (S_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: 585 Temperature: 1.000000 Total energy: -258.076811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.076811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.471644 (E_RNA) where: Base-Base interactions energy: -180.389 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.410 local terms energy: -89.224776 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 10.395 (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: 8 ===================================== Write number: 586 Temperature: 0.600000 Total energy: -391.483427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520697 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.124 local terms energy: -112.405158 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -31.211 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: 586 Temperature: 0.644444 Total energy: -344.001151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.001151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.200275 (E_RNA) where: Base-Base interactions energy: -241.598 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.116 local terms energy: -102.485948 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -21.137 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: 3 ===================================== Write number: 586 Temperature: 0.688889 Total energy: -339.831346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.831346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.540981 (E_RNA) where: Base-Base interactions energy: -247.390 where: short stacking energy: -96.407 Base-Backbone interact. energy: -1.013 local terms energy: -92.497839 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 586 Temperature: 0.733333 Total energy: -339.754594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.754594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.346037 (E_RNA) where: Base-Base interactions energy: -235.981 where: short stacking energy: -104.532 Base-Backbone interact. energy: -0.030 local terms energy: -110.334176 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 6.591 (S_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: 586 Temperature: 0.777778 Total energy: -334.637043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.637043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.790136 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.783 local terms energy: -89.695722 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -14.786 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: 9 ===================================== Write number: 586 Temperature: 0.822222 Total energy: -320.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.071491 (E_RNA) where: Base-Base interactions energy: -229.787 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.520 local terms energy: -90.764558 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -15.969 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: 6 ===================================== Write number: 586 Temperature: 0.866667 Total energy: -291.206449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.206449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.558647 (E_RNA) where: Base-Base interactions energy: -209.888 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.409 local terms energy: -82.261738 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 1.352 (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: 586 Temperature: 0.911111 Total energy: -314.006037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.006037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.299873 (E_RNA) where: Base-Base interactions energy: -234.599 where: short stacking energy: -87.997 Base-Backbone interact. energy: -1.254 local terms energy: -79.109214 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 586 Temperature: 0.955556 Total energy: -258.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.889623 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -78.276 Base-Backbone interact. energy: 3.270 local terms energy: -92.111686 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 586 Temperature: 1.000000 Total energy: -274.486785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.486785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.879981 (E_RNA) where: Base-Base interactions energy: -198.177 where: short stacking energy: -76.989 Base-Backbone interact. energy: -0.560 local terms energy: -81.143101 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -18.557 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: 8 ===================================== Write number: 587 Temperature: 0.600000 Total energy: -394.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.882010 (E_RNA) where: Base-Base interactions energy: -275.024 where: short stacking energy: -116.878 Base-Backbone interact. energy: -0.001 local terms energy: -119.857276 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -32.694 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: 587 Temperature: 0.644444 Total energy: -345.326776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.326776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.414893 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.317 local terms energy: -102.020501 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -21.274 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: 3 ===================================== Write number: 587 Temperature: 0.688889 Total energy: -343.309688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.309688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386149 (E_RNA) where: Base-Base interactions energy: -253.536 where: short stacking energy: -102.624 Base-Backbone interact. energy: -1.347 local terms energy: -89.503818 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 1.076 (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: 2 ===================================== Write number: 587 Temperature: 0.733333 Total energy: -339.009482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.009482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.098190 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -97.337 Base-Backbone interact. energy: -1.236 local terms energy: -88.810617 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -14.456 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: 587 Temperature: 0.777778 Total energy: -332.076623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.076623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.018556 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.508 local terms energy: -102.010521 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 5.942 (S_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: 587 Temperature: 0.822222 Total energy: -325.428679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.428679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.546693 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.421 local terms energy: -89.803225 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -18.895 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: 7, replica: 6 ===================================== Write number: 587 Temperature: 0.866667 Total energy: -293.108859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.108859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.337396 (E_RNA) where: Base-Base interactions energy: -206.465 where: short stacking energy: -86.281 Base-Backbone interact. energy: 0.202 local terms energy: -88.073984 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -20.274 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: 8, replica: 4 ===================================== Write number: 587 Temperature: 0.911111 Total energy: -306.561139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.561139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757910 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -76.103 Base-Backbone interact. energy: -1.239 local terms energy: -74.193624 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 587 Temperature: 0.955556 Total energy: -257.818413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.713105 (E_RNA) where: Base-Base interactions energy: -186.432 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.306 local terms energy: -83.107960 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 10.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 587 Temperature: 1.000000 Total energy: -277.716757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.716757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.767970 (E_RNA) where: Base-Base interactions energy: -202.699 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.298 local terms energy: -80.771299 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 6.051 (S_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: 588 Temperature: 0.600000 Total energy: -393.308155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.308155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.585027 (E_RNA) where: Base-Base interactions energy: -276.433 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.239 local terms energy: -116.912887 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -30.976 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: 2, replica: 1 ===================================== Write number: 588 Temperature: 0.644444 Total energy: -348.849935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.978938 (E_RNA) where: Base-Base interactions energy: -248.205 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.914 local terms energy: -99.859445 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -20.448 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: 3 ===================================== Write number: 588 Temperature: 0.688889 Total energy: -339.358689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.074055 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.689 local terms energy: -95.822923 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.715 (S_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: 588 Temperature: 0.733333 Total energy: -350.841545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.841545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.015042 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.719 local terms energy: -95.451654 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -14.526 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: 588 Temperature: 0.777778 Total energy: -333.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.959272 (E_RNA) where: Base-Base interactions energy: -235.059 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.103 local terms energy: -104.797412 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -26.306 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: 6, replica: 9 ===================================== Write number: 588 Temperature: 0.822222 Total energy: -325.889652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.889652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.021374 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.779 local terms energy: -89.820967 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -13.655 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: 588 Temperature: 0.866667 Total energy: -304.548336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.848801 (E_RNA) where: Base-Base interactions energy: -226.478 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.978 local terms energy: -78.536434 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 588 Temperature: 0.911111 Total energy: -277.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.820737 (E_RNA) where: Base-Base interactions energy: -192.277 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.443 local terms energy: -88.101283 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 3.098 (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: 7 ===================================== Write number: 588 Temperature: 0.955556 Total energy: -274.266165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.919742 (E_RNA) where: Base-Base interactions energy: -185.643 where: short stacking energy: -78.984 Base-Backbone interact. energy: -0.471 local terms energy: -94.804779 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 6.654 (S_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: 588 Temperature: 1.000000 Total energy: -250.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.425040 (E_RNA) where: Base-Base interactions energy: -168.872 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.220 local terms energy: -88.674200 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 589 Temperature: 0.600000 Total energy: -391.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.200530 (E_RNA) where: Base-Base interactions energy: -274.924 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.001 local terms energy: -117.276295 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -31.371 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: 2, replica: 1 ===================================== Write number: 589 Temperature: 0.644444 Total energy: -342.652452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.833554 (E_RNA) where: Base-Base interactions energy: -246.518 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.398 local terms energy: -95.917497 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.953 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: 3 ===================================== Write number: 589 Temperature: 0.688889 Total energy: -337.960390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.960390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.774901 (E_RNA) where: Base-Base interactions energy: -245.761 where: short stacking energy: -96.964 Base-Backbone interact. energy: -2.041 local terms energy: -90.972765 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.815 (S_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: 589 Temperature: 0.733333 Total energy: -348.224306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507027 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.955 local terms energy: -93.526074 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -15.317 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: 10 ===================================== Write number: 589 Temperature: 0.777778 Total energy: -327.839369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.839369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.138852 (E_RNA) where: Base-Base interactions energy: -235.847 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.100 local terms energy: -98.223525 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 589 Temperature: 0.822222 Total energy: -322.685184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.685184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.747830 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.255 local terms energy: -87.411650 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -14.042 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: 4 ===================================== Write number: 589 Temperature: 0.866667 Total energy: -310.701539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.701539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.042471 (E_RNA) where: Base-Base interactions energy: -234.971 where: short stacking energy: -87.988 Base-Backbone interact. energy: -1.059 local terms energy: -75.012603 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -15.217 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: 8, replica: 7 ===================================== Write number: 589 Temperature: 0.911111 Total energy: -265.278649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.278649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.236634 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -74.451 Base-Backbone interact. energy: -0.606 local terms energy: -90.864081 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 5.958 (S_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: 589 Temperature: 0.955556 Total energy: -261.679422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.679422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.685898 (E_RNA) where: Base-Base interactions energy: -182.624 where: short stacking energy: -75.510 Base-Backbone interact. energy: -0.026 local terms energy: -82.036531 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 3.006 (S_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: 589 Temperature: 1.000000 Total energy: -238.058809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.058809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.731006 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -82.056 Base-Backbone interact. energy: 5.278 local terms energy: -90.908368 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 590 Temperature: 0.600000 Total energy: -391.219387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.219387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.323498 (E_RNA) where: Base-Base interactions energy: -275.410 where: short stacking energy: -117.636 Base-Backbone interact. energy: -0.122 local terms energy: -116.007863 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 590 Temperature: 0.644444 Total energy: -344.091274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.091274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.153235 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.495 local terms energy: -102.879129 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -21.750 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: 2 ===================================== Write number: 590 Temperature: 0.688889 Total energy: -350.371942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.371942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460818 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.851 local terms energy: -96.630356 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 590 Temperature: 0.733333 Total energy: -332.593295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.593295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.443177 (E_RNA) where: Base-Base interactions energy: -242.128 where: short stacking energy: -98.494 Base-Backbone interact. energy: 1.148 local terms energy: -92.463047 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -17.780 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: 5, replica: 10 ===================================== Write number: 590 Temperature: 0.777778 Total energy: -337.797759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.797759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.203103 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.182 local terms energy: -103.640055 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 6.405 (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: 9 ===================================== Write number: 590 Temperature: 0.822222 Total energy: -309.531422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.625716 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.389 local terms energy: -82.325932 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 590 Temperature: 0.866667 Total energy: -274.760474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.760474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.745271 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -80.864 Base-Backbone interact. energy: -0.510 local terms energy: -90.015666 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 4.985 (S_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: 590 Temperature: 0.911111 Total energy: -304.827787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.827787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.317357 (E_RNA) where: Base-Base interactions energy: -214.100 where: short stacking energy: -78.228 Base-Backbone interact. energy: -1.204 local terms energy: -90.012859 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -16.367 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: 9, replica: 6 ===================================== Write number: 590 Temperature: 0.955556 Total energy: -266.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.703018 (E_RNA) where: Base-Base interactions energy: -187.596 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.198 local terms energy: -82.099858 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 590 Temperature: 1.000000 Total energy: -243.258805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.258805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.937895 (E_RNA) where: Base-Base interactions energy: -164.121 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.313 local terms energy: -88.274741 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 591 Temperature: 0.600000 Total energy: -394.149031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.149031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244677 (E_RNA) where: Base-Base interactions energy: -276.828 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.156 local terms energy: -117.261027 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -32.533 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: 2 ===================================== Write number: 591 Temperature: 0.644444 Total energy: -353.885278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.885278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885278 (E_RNA) where: Base-Base interactions energy: -257.098 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.127 local terms energy: -96.798918 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 591 Temperature: 0.688889 Total energy: -348.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168297 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -100.068 Base-Backbone interact. energy: -0.880 local terms energy: -98.936647 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -22.052 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: 3 ===================================== Write number: 591 Temperature: 0.733333 Total energy: -327.647917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.647917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620046 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -96.040 Base-Backbone interact. energy: -1.296 local terms energy: -81.057141 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.972 (S_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: 591 Temperature: 0.777778 Total energy: -331.252928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.252928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040450 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.069 local terms energy: -100.184090 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -27.012 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: 6, replica: 9 ===================================== Write number: 591 Temperature: 0.822222 Total energy: -320.157928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.157928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.442981 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -90.729 Base-Backbone interact. energy: 0.477 local terms energy: -90.233415 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -17.241 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: 7, replica: 7 ===================================== Write number: 591 Temperature: 0.866667 Total energy: -282.647915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.647915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.049021 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.475 local terms energy: -90.982938 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 4.401 (S_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: 591 Temperature: 0.911111 Total energy: -306.274019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.274019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.479634 (E_RNA) where: Base-Base interactions energy: -224.977 where: short stacking energy: -84.023 Base-Backbone interact. energy: -1.272 local terms energy: -84.382552 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 591 Temperature: 0.955556 Total energy: -270.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.743377 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -71.435 Base-Backbone interact. energy: -1.277 local terms energy: -78.062762 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 591 Temperature: 1.000000 Total energy: -260.625002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.630860 (E_RNA) where: Base-Base interactions energy: -174.440 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.379 local terms energy: -92.460238 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 592 Temperature: 0.600000 Total energy: -393.731992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.731992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.781210 (E_RNA) where: Base-Base interactions energy: -279.392 where: short stacking energy: -122.175 Base-Backbone interact. energy: -0.000 local terms energy: -114.388752 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -32.042 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: 592 Temperature: 0.644444 Total energy: -353.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.820603 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -99.891 Base-Backbone interact. energy: 0.552 local terms energy: -95.602500 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -16.493 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: 1 ===================================== Write number: 592 Temperature: 0.688889 Total energy: -342.936400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.102375 (E_RNA) where: Base-Base interactions energy: -245.386 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.555 local terms energy: -97.160689 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -24.353 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: 3 ===================================== Write number: 592 Temperature: 0.733333 Total energy: -337.631411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.631411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.635749 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.991 local terms energy: -90.217895 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 592 Temperature: 0.777778 Total energy: -323.854396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.854396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.095449 (E_RNA) where: Base-Base interactions energy: -233.068 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.370 local terms energy: -91.253499 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 592 Temperature: 0.822222 Total energy: -325.924430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.934757 (E_RNA) where: Base-Base interactions energy: -238.344 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.036 local terms energy: -95.554442 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -27.183 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: 7, replica: 4 ===================================== Write number: 592 Temperature: 0.866667 Total energy: -311.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.843209 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -88.121 Base-Backbone interact. energy: 2.549 local terms energy: -95.021875 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 592 Temperature: 0.911111 Total energy: -280.625239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.625239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.983476 (E_RNA) where: Base-Base interactions energy: -191.825 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.194 local terms energy: -92.964590 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 4.358 (S_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: 0.955556 Total energy: -267.747701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.747701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.351861 (E_RNA) where: Base-Base interactions energy: -189.580 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.646 local terms energy: -79.126681 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 1.604 (S_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: 592 Temperature: 1.000000 Total energy: -257.831187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.831187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.753459 (E_RNA) where: Base-Base interactions energy: -173.526 where: short stacking energy: -79.956 Base-Backbone interact. energy: 0.282 local terms energy: -90.713142 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 593 Temperature: 0.600000 Total energy: -391.331028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.575941 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -118.704 Base-Backbone interact. energy: -0.000 local terms energy: -118.568157 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -31.954 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: 1 ===================================== Write number: 593 Temperature: 0.644444 Total energy: -353.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.377394 (E_RNA) where: Base-Base interactions energy: -248.047 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.853 local terms energy: -104.477399 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -24.335 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: 2 ===================================== Write number: 593 Temperature: 0.688889 Total energy: -350.923292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.923292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.926791 (E_RNA) where: Base-Base interactions energy: -256.290 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.846 local terms energy: -93.791390 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -17.119 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: 3 ===================================== Write number: 593 Temperature: 0.733333 Total energy: -337.823014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.823014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.310937 (E_RNA) where: Base-Base interactions energy: -248.135 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.218 local terms energy: -90.037824 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.488 (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: 9 ===================================== Write number: 593 Temperature: 0.777778 Total energy: -317.341276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.341276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.483081 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -87.400 Base-Backbone interact. energy: -0.680 local terms energy: -82.940697 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 593 Temperature: 0.822222 Total energy: -328.937486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.937486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.803049 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.605 local terms energy: -103.249841 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 593 Temperature: 0.866667 Total energy: -312.200681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.200681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.208910 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.938 local terms energy: -92.111000 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -16.515 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: 8, replica: 7 ===================================== Write number: 593 Temperature: 0.911111 Total energy: -279.339412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.339412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.244802 (E_RNA) where: Base-Base interactions energy: -188.701 where: short stacking energy: -71.245 Base-Backbone interact. energy: -0.142 local terms energy: -94.401888 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -17.051 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: 9, replica: 6 ===================================== Write number: 593 Temperature: 0.955556 Total energy: -273.380900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.380900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850244 (E_RNA) where: Base-Base interactions energy: -208.425 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.332 local terms energy: -66.092706 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 1.469 (S_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: 593 Temperature: 1.000000 Total energy: -263.635925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.635925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.780240 (E_RNA) where: Base-Base interactions energy: -186.771 where: short stacking energy: -89.319 Base-Backbone interact. energy: 0.534 local terms energy: -86.840287 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 594 Temperature: 0.600000 Total energy: -390.416273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.726951 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.122 local terms energy: -119.497517 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -31.017 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: 1 ===================================== Write number: 594 Temperature: 0.644444 Total energy: -357.024132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.024132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049010 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.604 local terms energy: -104.134942 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -23.455 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: 2 ===================================== Write number: 594 Temperature: 0.688889 Total energy: -346.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.304275 (E_RNA) where: Base-Base interactions energy: -253.104 where: short stacking energy: -96.939 Base-Backbone interact. energy: -1.414 local terms energy: -91.786755 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -17.179 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: 4, replica: 3 ===================================== Write number: 594 Temperature: 0.733333 Total energy: -328.672419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.672419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.987349 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -92.304 Base-Backbone interact. energy: -1.029 local terms energy: -93.126107 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 594 Temperature: 0.777778 Total energy: -333.898709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.898709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.228366 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.036 local terms energy: -101.076506 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 594 Temperature: 0.822222 Total energy: -312.649485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792641 (E_RNA) where: Base-Base interactions energy: -227.182 where: short stacking energy: -86.259 Base-Backbone interact. energy: -0.904 local terms energy: -85.271619 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 594 Temperature: 0.866667 Total energy: -310.381113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.381113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.437365 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.824 local terms energy: -86.313420 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -19.481 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: 7 ===================================== Write number: 594 Temperature: 0.911111 Total energy: -285.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904766 (E_RNA) where: Base-Base interactions energy: -205.619 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.846 local terms energy: -83.439729 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 4.210 (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: 5 ===================================== Write number: 594 Temperature: 0.955556 Total energy: -260.746334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.746334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.055786 (E_RNA) where: Base-Base interactions energy: -184.364 where: short stacking energy: -82.716 Base-Backbone interact. energy: 0.958 local terms energy: -85.402637 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 594 Temperature: 1.000000 Total energy: -273.606901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.606901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.794287 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.118 local terms energy: -71.411086 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 2.187 (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: 8 ===================================== Write number: 595 Temperature: 0.600000 Total energy: -390.814172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.826418 (E_RNA) where: Base-Base interactions energy: -274.041 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.122 local terms energy: -116.663753 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -31.374 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: 1 ===================================== Write number: 595 Temperature: 0.644444 Total energy: -356.146045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.146045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.148234 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.155 local terms energy: -103.592660 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 595 Temperature: 0.688889 Total energy: -346.601123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771788 (E_RNA) where: Base-Base interactions energy: -251.527 where: short stacking energy: -94.492 Base-Backbone interact. energy: -1.436 local terms energy: -93.808893 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -15.428 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: 10 ===================================== Write number: 595 Temperature: 0.733333 Total energy: -337.648503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.648503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.268674 (E_RNA) where: Base-Base interactions energy: -242.750 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.014 local terms energy: -101.880041 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 595 Temperature: 0.777778 Total energy: -328.980410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.980410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321619 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.577 local terms energy: -92.418507 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 595 Temperature: 0.822222 Total energy: -322.558194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.558194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.170069 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.393 local terms energy: -98.097221 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -20.600 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: 9 ===================================== Write number: 595 Temperature: 0.866667 Total energy: -312.197485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.197485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.601000 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.260 local terms energy: -89.213338 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 595 Temperature: 0.911111 Total energy: -289.675694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.675694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.611027 (E_RNA) where: Base-Base interactions energy: -205.753 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.257 local terms energy: -87.600177 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 3.935 (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: 595 Temperature: 0.955556 Total energy: -261.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.394731 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -88.269 Base-Backbone interact. energy: 0.255 local terms energy: -80.925280 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 595 Temperature: 1.000000 Total energy: -271.305176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.305176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.987144 (E_RNA) where: Base-Base interactions energy: -197.147 where: short stacking energy: -78.483 Base-Backbone interact. energy: 0.171 local terms energy: -76.010621 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 1.682 (S_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: 0.600000 Total energy: -359.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.381603 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.479 local terms energy: -99.175444 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -23.564 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: 8 ===================================== Write number: 596 Temperature: 0.644444 Total energy: -387.009064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.009064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.020854 (E_RNA) where: Base-Base interactions energy: -271.208 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.001 local terms energy: -115.812507 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -31.641 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: 596 Temperature: 0.688889 Total energy: -345.530166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.530166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.531311 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -93.099 Base-Backbone interact. energy: -1.649 local terms energy: -95.041883 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -15.430 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: 10 ===================================== Write number: 596 Temperature: 0.733333 Total energy: -331.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.012702 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.064 local terms energy: -106.617250 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 596 Temperature: 0.777778 Total energy: -329.395651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.395651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.435995 (E_RNA) where: Base-Base interactions energy: -244.531 where: short stacking energy: -94.638 Base-Backbone interact. energy: -1.505 local terms energy: -86.088773 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 596 Temperature: 0.822222 Total energy: -324.570923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.570923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.028863 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.859 local terms energy: -96.222783 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -20.895 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: 7, replica: 7 ===================================== Write number: 596 Temperature: 0.866667 Total energy: -298.743479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.743479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.721203 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.502 local terms energy: -97.729361 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 2.978 (S_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: 0.911111 Total energy: -301.398627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559850 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.636 local terms energy: -83.842757 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 596 Temperature: 0.955556 Total energy: -282.148969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.148969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.387440 (E_RNA) where: Base-Base interactions energy: -204.384 where: short stacking energy: -89.403 Base-Backbone interact. energy: 1.480 local terms energy: -81.483348 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 2.238 (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: 5 ===================================== Write number: 596 Temperature: 1.000000 Total energy: -259.222206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.222206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.052772 (E_RNA) where: Base-Base interactions energy: -188.523 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.258 local terms energy: -77.272118 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 6.831 (S_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: 0.600000 Total energy: -356.216873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.341703 (E_RNA) where: Base-Base interactions energy: -248.296 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.140 local terms energy: -108.033083 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 597 Temperature: 0.644444 Total energy: -385.168436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.168436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.251560 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.000 local terms energy: -112.418927 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -31.806 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: 597 Temperature: 0.688889 Total energy: -339.362359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.362359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.382296 (E_RNA) where: Base-Base interactions energy: -248.561 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.140 local terms energy: -90.899756 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 597 Temperature: 0.733333 Total energy: -337.845316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.845316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.086906 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -97.101 Base-Backbone interact. energy: -1.503 local terms energy: -90.355737 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 597 Temperature: 0.777778 Total energy: -337.813308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.813308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676611 (E_RNA) where: Base-Base interactions energy: -244.110 where: short stacking energy: -102.425 Base-Backbone interact. energy: -0.039 local terms energy: -101.442891 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 597 Temperature: 0.822222 Total energy: -317.140701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.140701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575928 (E_RNA) where: Base-Base interactions energy: -222.886 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.128 local terms energy: -94.561907 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -19.945 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: 7, replica: 7 ===================================== Write number: 597 Temperature: 0.866667 Total energy: -299.488510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.488510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.694200 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.174 local terms energy: -95.960948 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -19.392 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: 8, replica: 6 ===================================== Write number: 597 Temperature: 0.911111 Total energy: -288.741370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.741370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.321556 (E_RNA) where: Base-Base interactions energy: -205.529 where: short stacking energy: -90.189 Base-Backbone interact. energy: 0.641 local terms energy: -86.822152 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 597 Temperature: 0.955556 Total energy: -310.825798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.825798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.054517 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.951 local terms energy: -82.817684 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 597 Temperature: 1.000000 Total energy: -265.749337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.673741 (E_RNA) where: Base-Base interactions energy: -192.216 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.268 local terms energy: -80.189033 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 6.924 (S_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: 598 Temperature: 0.600000 Total energy: -391.952208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.952208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.968952 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.004 local terms energy: -115.919753 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -32.509 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: 598 Temperature: 0.644444 Total energy: -344.177935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.177935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.224798 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -93.685 Base-Backbone interact. energy: -1.006 local terms energy: -98.316719 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -21.915 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: 3 ===================================== Write number: 598 Temperature: 0.688889 Total energy: -340.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.584854 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -101.041 Base-Backbone interact. energy: 0.390 local terms energy: -93.506175 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 598 Temperature: 0.733333 Total energy: -337.488904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.614893 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.845 local terms energy: -95.878595 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -16.502 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: 10 ===================================== Write number: 598 Temperature: 0.777778 Total energy: -332.678171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.678171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.585568 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.053 local terms energy: -103.941584 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 598 Temperature: 0.822222 Total energy: -325.776186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.045965 (E_RNA) where: Base-Base interactions energy: -232.036 where: short stacking energy: -92.482 Base-Backbone interact. energy: -1.046 local terms energy: -92.963306 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -21.011 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: 7, replica: 6 ===================================== Write number: 598 Temperature: 0.866667 Total energy: -290.250130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.250130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769526 (E_RNA) where: Base-Base interactions energy: -213.886 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.029 local terms energy: -78.853650 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 2.519 (S_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: 598 Temperature: 0.911111 Total energy: -296.270721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.270721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.295530 (E_RNA) where: Base-Base interactions energy: -211.035 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.232 local terms energy: -88.028805 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 3.025 (S_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: 598 Temperature: 0.955556 Total energy: -287.643088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.643088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.928437 (E_RNA) where: Base-Base interactions energy: -213.404 where: short stacking energy: -77.911 Base-Backbone interact. energy: -0.382 local terms energy: -75.572683 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 598 Temperature: 1.000000 Total energy: -278.962961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.962961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.050997 (E_RNA) where: Base-Base interactions energy: -197.864 where: short stacking energy: -89.390 Base-Backbone interact. energy: 0.165 local terms energy: -88.604505 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 7.088 (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: 8 ===================================== Write number: 599 Temperature: 0.600000 Total energy: -397.254987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.254987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.357514 (E_RNA) where: Base-Base interactions energy: -276.330 where: short stacking energy: -123.790 Base-Backbone interact. energy: -0.251 local terms energy: -120.777346 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -31.069 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: 1 ===================================== Write number: 599 Temperature: 0.644444 Total energy: -347.981514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.164233 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.276 local terms energy: -100.407864 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -21.333 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: 3 ===================================== Write number: 599 Temperature: 0.688889 Total energy: -335.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.295078 (E_RNA) where: Base-Base interactions energy: -255.857 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.896 local terms energy: -79.838498 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 599 Temperature: 0.733333 Total energy: -340.059205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.059205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.204970 (E_RNA) where: Base-Base interactions energy: -247.103 where: short stacking energy: -92.764 Base-Backbone interact. energy: -0.999 local terms energy: -92.102809 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -16.273 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: 599 Temperature: 0.777778 Total energy: -331.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.870658 (E_RNA) where: Base-Base interactions energy: -241.373 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.011 local terms energy: -97.980327 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 599 Temperature: 0.822222 Total energy: -324.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.080872 (E_RNA) where: Base-Base interactions energy: -228.235 where: short stacking energy: -88.647 Base-Backbone interact. energy: -0.873 local terms energy: -96.973238 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 1.975 (S_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: 599 Temperature: 0.866667 Total energy: -283.126202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.126202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.698684 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -86.803 Base-Backbone interact. energy: -1.192 local terms energy: -72.230598 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 2.572 (S_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: 599 Temperature: 0.911111 Total energy: -305.410725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.410725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.597028 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.229 local terms energy: -91.948268 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 3.186 (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: 9 ===================================== Write number: 599 Temperature: 0.955556 Total energy: -301.227216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.227216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.541030 (E_RNA) where: Base-Base interactions energy: -219.804 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.349 local terms energy: -81.387954 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -12.072 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: 5 ===================================== Write number: 599 Temperature: 1.000000 Total energy: -252.067047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.091798 (E_RNA) where: Base-Base interactions energy: -177.702 where: short stacking energy: -72.680 Base-Backbone interact. energy: 0.010 local terms energy: -82.617015 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 600 Temperature: 0.600000 Total energy: -394.144179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.209364 (E_RNA) where: Base-Base interactions energy: -276.942 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.001 local terms energy: -117.266584 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -32.289 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: 1 ===================================== Write number: 600 Temperature: 0.644444 Total energy: -342.750668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.750668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.894324 (E_RNA) where: Base-Base interactions energy: -244.100 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.252 local terms energy: -98.543075 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -21.754 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: 600 Temperature: 0.688889 Total energy: -346.958020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.958020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.282865 (E_RNA) where: Base-Base interactions energy: -253.798 where: short stacking energy: -95.886 Base-Backbone interact. energy: -1.084 local terms energy: -92.528244 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 600 Temperature: 0.733333 Total energy: -331.361589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.440528 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -95.040 Base-Backbone interact. energy: -1.203 local terms energy: -89.607316 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -20.428 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: 5, replica: 4 ===================================== Write number: 600 Temperature: 0.777778 Total energy: -316.424531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.424531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.260849 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -84.706 Base-Backbone interact. energy: -1.652 local terms energy: -97.466794 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 600 Temperature: 0.822222 Total energy: -323.258739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.258739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005490 (E_RNA) where: Base-Base interactions energy: -236.414 where: short stacking energy: -99.820 Base-Backbone interact. energy: 0.206 local terms energy: -96.420719 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 600 Temperature: 0.866667 Total energy: -298.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.994890 (E_RNA) where: Base-Base interactions energy: -207.677 where: short stacking energy: -83.148 Base-Backbone interact. energy: -0.371 local terms energy: -92.946851 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 2.582 (S_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: 600 Temperature: 0.911111 Total energy: -277.192403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.969549 (E_RNA) where: Base-Base interactions energy: -202.759 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.203 local terms energy: -76.118046 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 600 Temperature: 0.955556 Total energy: -293.800464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.800464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999608 (E_RNA) where: Base-Base interactions energy: -208.950 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.577 local terms energy: -84.473043 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -12.639 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: 10, replica: 5 ===================================== Write number: 600 Temperature: 1.000000 Total energy: -249.015125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.015125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.864232 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.028 local terms energy: -82.425063 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 601 Temperature: 0.600000 Total energy: -395.727734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.727734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734851 (E_RNA) where: Base-Base interactions energy: -279.517 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.166 local terms energy: -116.052734 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.870 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: 1 ===================================== Write number: 601 Temperature: 0.644444 Total energy: -341.862222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.862222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.935554 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -94.461 Base-Backbone interact. energy: -0.586 local terms energy: -100.783800 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 601 Temperature: 0.688889 Total energy: -347.528044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.528044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.587082 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -95.540 Base-Backbone interact. energy: -1.756 local terms energy: -92.974808 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 601 Temperature: 0.733333 Total energy: -337.388213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382633 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -97.053 Base-Backbone interact. energy: -1.678 local terms energy: -89.610686 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.994 (S_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: 601 Temperature: 0.777778 Total energy: -321.075922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.075922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.456648 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -86.774 Base-Backbone interact. energy: -1.150 local terms energy: -93.045479 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -18.378 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: 10 ===================================== Write number: 601 Temperature: 0.822222 Total energy: -336.954864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.954864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.907161 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.340 local terms energy: -100.428158 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 601 Temperature: 0.866667 Total energy: -288.537952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.537952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708899 (E_RNA) where: Base-Base interactions energy: -202.336 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.299 local terms energy: -91.073521 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -20.910 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: 8, replica: 9 ===================================== Write number: 601 Temperature: 0.911111 Total energy: -310.256668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.366382 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.174 local terms energy: -86.901171 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -2.084 tors. eta vs tors. theta energy: -16.449 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: 9, replica: 6 ===================================== Write number: 601 Temperature: 0.955556 Total energy: -281.226975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.226975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.212557 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -85.807 Base-Backbone interact. energy: 1.433 local terms energy: -79.722991 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.986 (S_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: 601 Temperature: 1.000000 Total energy: -246.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.794771 (E_RNA) where: Base-Base interactions energy: -163.991 where: short stacking energy: -69.167 Base-Backbone interact. energy: -0.440 local terms energy: -92.470723 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 602 Temperature: 0.600000 Total energy: -400.589007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.589007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.591552 (E_RNA) where: Base-Base interactions energy: -282.701 where: short stacking energy: -123.248 Base-Backbone interact. energy: -0.002 local terms energy: -117.888091 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -30.240 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: 1 ===================================== Write number: 602 Temperature: 0.644444 Total energy: -350.931169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.931169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.082349 (E_RNA) where: Base-Base interactions energy: -253.780 where: short stacking energy: -101.608 Base-Backbone interact. energy: 0.581 local terms energy: -97.883666 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -20.148 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: 3 ===================================== Write number: 602 Temperature: 0.688889 Total energy: -337.896922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.896922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.151971 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -98.716 Base-Backbone interact. energy: -1.155 local terms energy: -90.618078 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 602 Temperature: 0.733333 Total energy: -347.769254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.769254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.892266 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -95.791 Base-Backbone interact. energy: -1.481 local terms energy: -94.036340 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -17.373 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: 10 ===================================== Write number: 602 Temperature: 0.777778 Total energy: -347.061065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.061065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.251683 (E_RNA) where: Base-Base interactions energy: -248.905 where: short stacking energy: -109.738 Base-Backbone interact. energy: 1.472 local terms energy: -107.328692 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 602 Temperature: 0.822222 Total energy: -322.958019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.958019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.032006 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -77.665 Base-Backbone interact. energy: -1.531 local terms energy: -95.016805 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -17.712 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: 9 ===================================== Write number: 602 Temperature: 0.866667 Total energy: -309.538596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.538596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.765916 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.777 local terms energy: -90.002806 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 602 Temperature: 0.911111 Total energy: -296.388877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.388877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.211920 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -85.297 Base-Backbone interact. energy: 0.347 local terms energy: -96.550983 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 4.823 (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: 5 ===================================== Write number: 602 Temperature: 0.955556 Total energy: -255.942688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.942688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.018584 (E_RNA) where: Base-Base interactions energy: -179.607 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.259 local terms energy: -85.158391 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 602 Temperature: 1.000000 Total energy: -258.724745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.845933 (E_RNA) where: Base-Base interactions energy: -191.086 where: short stacking energy: -73.402 Base-Backbone interact. energy: 0.168 local terms energy: -72.563803 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 603 Temperature: 0.600000 Total energy: -391.066222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.066222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.169883 (E_RNA) where: Base-Base interactions energy: -278.462 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.002 local terms energy: -112.705692 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -31.146 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: 1 ===================================== Write number: 603 Temperature: 0.644444 Total energy: -343.274397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.274397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.307152 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.125 local terms energy: -97.245121 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -22.478 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: 3 ===================================== Write number: 603 Temperature: 0.688889 Total energy: -340.052402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.052402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429615 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.580 local terms energy: -91.810832 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 1.377 (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: 603 Temperature: 0.733333 Total energy: -349.050122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.050122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.698965 (E_RNA) where: Base-Base interactions energy: -252.955 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.349 local terms energy: -103.395456 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 7.649 (S_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: 603 Temperature: 0.777778 Total energy: -338.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.817929 (E_RNA) where: Base-Base interactions energy: -247.789 where: short stacking energy: -90.602 Base-Backbone interact. energy: -1.660 local terms energy: -89.368308 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -13.869 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: 4 ===================================== Write number: 603 Temperature: 0.822222 Total energy: -337.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.235021 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -86.124 Base-Backbone interact. energy: -1.070 local terms energy: -96.904588 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -17.641 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: 603 Temperature: 0.866667 Total energy: -305.320091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.320091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.520647 (E_RNA) where: Base-Base interactions energy: -220.293 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.704 local terms energy: -84.523805 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -13.835 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: 7 ===================================== Write number: 603 Temperature: 0.911111 Total energy: -286.055756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.354705 (E_RNA) where: Base-Base interactions energy: -194.183 where: short stacking energy: -82.443 Base-Backbone interact. energy: -0.474 local terms energy: -96.189173 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 603 Temperature: 0.955556 Total energy: -252.248016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.248016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.722296 (E_RNA) where: Base-Base interactions energy: -168.422 where: short stacking energy: -78.764 Base-Backbone interact. energy: -1.411 local terms energy: -89.889868 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 7.474 (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: 6 ===================================== Write number: 603 Temperature: 1.000000 Total energy: -262.033966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.033966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.360686 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -76.051 Base-Backbone interact. energy: 0.221 local terms energy: -76.012309 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 604 Temperature: 0.600000 Total energy: -388.951318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.951318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.120876 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.000 local terms energy: -112.754716 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -29.625 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: 1 ===================================== Write number: 604 Temperature: 0.644444 Total energy: -348.447191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.447191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.490634 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.210 local terms energy: -99.034915 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 604 Temperature: 0.688889 Total energy: -347.089285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.089285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.542553 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.357 local terms energy: -104.564443 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 7.453 (S_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: 604 Temperature: 0.733333 Total energy: -336.371742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.371742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.261783 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -101.946 Base-Backbone interact. energy: -1.468 local terms energy: -84.163000 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 604 Temperature: 0.777778 Total energy: -327.750499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.750499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.860892 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -87.030 Base-Backbone interact. energy: -1.047 local terms energy: -83.804146 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -17.680 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: 2 ===================================== Write number: 604 Temperature: 0.822222 Total energy: -335.119859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.119859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.434127 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -90.625 Base-Backbone interact. energy: -1.629 local terms energy: -85.365034 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 604 Temperature: 0.866667 Total energy: -298.881743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.504806 (E_RNA) where: Base-Base interactions energy: -210.199 where: short stacking energy: -87.794 Base-Backbone interact. energy: -0.830 local terms energy: -92.771369 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 604 Temperature: 0.911111 Total energy: -300.602025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.615344 (E_RNA) where: Base-Base interactions energy: -221.259 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.904 local terms energy: -78.993490 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 604 Temperature: 0.955556 Total energy: -266.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.346379 (E_RNA) where: Base-Base interactions energy: -192.064 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.462 local terms energy: -77.912043 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 604 Temperature: 1.000000 Total energy: -254.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.302557 (E_RNA) where: Base-Base interactions energy: -181.348 where: short stacking energy: -71.866 Base-Backbone interact. energy: 3.240 local terms energy: -82.282370 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 605 Temperature: 0.600000 Total energy: -390.215559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.215559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.399134 (E_RNA) where: Base-Base interactions energy: -274.516 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.000 local terms energy: -115.882760 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -31.001 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: 10 ===================================== Write number: 605 Temperature: 0.644444 Total energy: -351.609821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.609821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.263917 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.422 local terms energy: -105.129249 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 7.654 (S_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: 605 Temperature: 0.688889 Total energy: -343.075391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.075391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.132814 (E_RNA) where: Base-Base interactions energy: -247.843 where: short stacking energy: -99.122 Base-Backbone interact. energy: -0.329 local terms energy: -94.961059 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -23.425 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: 4 ===================================== Write number: 605 Temperature: 0.733333 Total energy: -339.344723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.344723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431309 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -92.445 Base-Backbone interact. energy: 0.788 local terms energy: -93.856482 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 605 Temperature: 0.777778 Total energy: -332.894879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.894879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.658972 (E_RNA) where: Base-Base interactions energy: -235.613 where: short stacking energy: -97.821 Base-Backbone interact. energy: 0.032 local terms energy: -98.077552 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.764 (S_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: 605 Temperature: 0.822222 Total energy: -333.797609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.797609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.856969 (E_RNA) where: Base-Base interactions energy: -240.832 where: short stacking energy: -92.400 Base-Backbone interact. energy: -1.109 local terms energy: -92.408957 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 605 Temperature: 0.866667 Total energy: -297.630642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.630642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.695707 (E_RNA) where: Base-Base interactions energy: -207.890 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.877 local terms energy: -93.419739 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 605 Temperature: 0.911111 Total energy: -306.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.250992 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -79.115 Base-Backbone interact. energy: -1.392 local terms energy: -81.608050 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 605 Temperature: 0.955556 Total energy: -267.549890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.549890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.817936 (E_RNA) where: Base-Base interactions energy: -195.785 where: short stacking energy: -76.262 Base-Backbone interact. energy: 2.934 local terms energy: -77.442290 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 605 Temperature: 1.000000 Total energy: -235.200122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.200122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.487854 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.571 local terms energy: -82.485287 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 606 Temperature: 0.600000 Total energy: -387.356744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.761266 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.448 local terms energy: -111.833445 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.185 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: 10 ===================================== Write number: 606 Temperature: 0.644444 Total energy: -359.002069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.002069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157833 (E_RNA) where: Base-Base interactions energy: -263.177 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.088 local terms energy: -102.892433 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 7.156 (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: 1 ===================================== Write number: 606 Temperature: 0.688889 Total energy: -339.030356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.107920 (E_RNA) where: Base-Base interactions energy: -239.904 where: short stacking energy: -88.344 Base-Backbone interact. energy: -0.527 local terms energy: -98.677231 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -20.980 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: 4 ===================================== Write number: 606 Temperature: 0.733333 Total energy: -341.875401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.875401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.039823 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.370 local terms energy: -91.886732 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 606 Temperature: 0.777778 Total energy: -334.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.378989 (E_RNA) where: Base-Base interactions energy: -241.794 where: short stacking energy: -94.437 Base-Backbone interact. energy: -0.919 local terms energy: -92.347387 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 606 Temperature: 0.822222 Total energy: -332.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.619381 (E_RNA) where: Base-Base interactions energy: -245.180 where: short stacking energy: -101.285 Base-Backbone interact. energy: 0.144 local terms energy: -88.583189 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 1.047 (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: 606 Temperature: 0.866667 Total energy: -302.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.126713 (E_RNA) where: Base-Base interactions energy: -220.840 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.633 local terms energy: -80.653605 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -13.258 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: 7 ===================================== Write number: 606 Temperature: 0.911111 Total energy: -292.158376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.158376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.654507 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -88.431 Base-Backbone interact. energy: -0.298 local terms energy: -92.118562 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 606 Temperature: 0.955556 Total energy: -262.929071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.929071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350564 (E_RNA) where: Base-Base interactions energy: -185.249 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.059 local terms energy: -79.159869 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 606 Temperature: 1.000000 Total energy: -233.130818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.130818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.667240 (E_RNA) where: Base-Base interactions energy: -156.705 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.930 local terms energy: -82.281278 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 6.536 (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: 8 ===================================== Write number: 607 Temperature: 0.600000 Total energy: -390.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.087484 (E_RNA) where: Base-Base interactions energy: -274.577 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.238 local terms energy: -116.271890 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -32.649 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: 2, replica: 10 ===================================== Write number: 607 Temperature: 0.644444 Total energy: -353.062953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.062953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.708576 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -106.874 Base-Backbone interact. energy: -0.770 local terms energy: -110.595114 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 6.646 (S_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: 607 Temperature: 0.688889 Total energy: -346.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.772055 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.372 local terms energy: -97.382806 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -20.106 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: 4 ===================================== Write number: 607 Temperature: 0.733333 Total energy: -338.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.667946 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -93.662 Base-Backbone interact. energy: 0.625 local terms energy: -92.768408 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.199 (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: 2 ===================================== Write number: 607 Temperature: 0.777778 Total energy: -327.603187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.603187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.983109 (E_RNA) where: Base-Base interactions energy: -240.524 where: short stacking energy: -90.949 Base-Backbone interact. energy: -1.353 local terms energy: -86.135617 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.380 (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: 3 ===================================== Write number: 607 Temperature: 0.822222 Total energy: -332.733856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.733856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.153228 (E_RNA) where: Base-Base interactions energy: -242.685 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.546 local terms energy: -89.922323 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -18.987 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: 7, replica: 9 ===================================== Write number: 607 Temperature: 0.866667 Total energy: -316.609346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.609346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.808934 (E_RNA) where: Base-Base interactions energy: -232.557 where: short stacking energy: -87.710 Base-Backbone interact. energy: -0.939 local terms energy: -83.313381 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -17.070 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: 8, replica: 6 ===================================== Write number: 607 Temperature: 0.911111 Total energy: -269.218610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.218610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.360228 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -78.348 Base-Backbone interact. energy: 0.916 local terms energy: -79.631535 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 607 Temperature: 0.955556 Total energy: -302.674257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.674257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652210 (E_RNA) where: Base-Base interactions energy: -213.308 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.220 local terms energy: -92.727575 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 607 Temperature: 1.000000 Total energy: -244.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.487809 (E_RNA) where: Base-Base interactions energy: -175.676 where: short stacking energy: -63.128 Base-Backbone interact. energy: 2.343 local terms energy: -78.154523 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 7.412 (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: 8 ===================================== Write number: 608 Temperature: 0.600000 Total energy: -386.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.020750 (E_RNA) where: Base-Base interactions energy: -275.511 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.498 local terms energy: -111.011154 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -30.394 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: 10 ===================================== Write number: 608 Temperature: 0.644444 Total energy: -356.115825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.115825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.405049 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.642 local terms energy: -108.685366 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 6.289 (S_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: 608 Temperature: 0.688889 Total energy: -343.385023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.385023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.459891 (E_RNA) where: Base-Base interactions energy: -249.009 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.952 local terms energy: -93.498592 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -19.363 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: 1 ===================================== Write number: 608 Temperature: 0.733333 Total energy: -341.367288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.367288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.428341 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.947 local terms energy: -95.669503 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -21.451 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: 3 ===================================== Write number: 608 Temperature: 0.777778 Total energy: -340.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.432986 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.220 local terms energy: -88.802992 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.710 (S_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: 0.822222 Total energy: -328.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210705 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.932 local terms energy: -88.691772 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -16.417 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: 9 ===================================== Write number: 608 Temperature: 0.866667 Total energy: -314.236301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.236301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.403664 (E_RNA) where: Base-Base interactions energy: -224.116 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.893 local terms energy: -89.395244 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -16.658 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: 6 ===================================== Write number: 608 Temperature: 0.911111 Total energy: -277.801286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.871684 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.151 local terms energy: -79.080059 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 608 Temperature: 0.955556 Total energy: -237.784904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.784904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.304561 (E_RNA) where: Base-Base interactions energy: -165.188 where: short stacking energy: -69.689 Base-Backbone interact. energy: 1.670 local terms energy: -81.110348 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 608 Temperature: 1.000000 Total energy: -306.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269259 (E_RNA) where: Base-Base interactions energy: -213.269 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.325 local terms energy: -100.435312 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 609 Temperature: 0.600000 Total energy: -385.501557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.565934 (E_RNA) where: Base-Base interactions energy: -270.885 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.211 local terms energy: -114.469113 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -31.514 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: 4 ===================================== Write number: 609 Temperature: 0.644444 Total energy: -341.365149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.365149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.387971 (E_RNA) where: Base-Base interactions energy: -250.855 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.493 local terms energy: -90.039797 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -19.795 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: 10 ===================================== Write number: 609 Temperature: 0.688889 Total energy: -351.092044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.092044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.754644 (E_RNA) where: Base-Base interactions energy: -249.172 where: short stacking energy: -106.952 Base-Backbone interact. energy: -0.124 local terms energy: -108.921143 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 609 Temperature: 0.733333 Total energy: -338.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749892 (E_RNA) where: Base-Base interactions energy: -245.220 where: short stacking energy: -95.546 Base-Backbone interact. energy: -1.956 local terms energy: -92.010488 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 609 Temperature: 0.777778 Total energy: -333.905892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.905892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.026875 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.389 local terms energy: -99.739051 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -21.477 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: 2 ===================================== Write number: 609 Temperature: 0.822222 Total energy: -334.187494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.187494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.276937 (E_RNA) where: Base-Base interactions energy: -237.693 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.803 local terms energy: -96.445550 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 609 Temperature: 0.866667 Total energy: -301.079238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.079238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.267596 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -81.159 Base-Backbone interact. energy: -0.528 local terms energy: -74.913643 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -11.920 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: 5 ===================================== Write number: 609 Temperature: 0.911111 Total energy: -254.240323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.240323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.169261 (E_RNA) where: Base-Base interactions energy: -174.577 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.537 local terms energy: -86.100752 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 609 Temperature: 0.955556 Total energy: -284.714952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.714952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.990133 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.100 local terms energy: -82.624827 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 609 Temperature: 1.000000 Total energy: -301.866646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.866646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164238 (E_RNA) where: Base-Base interactions energy: -216.127 where: short stacking energy: -95.762 Base-Backbone interact. energy: -0.641 local terms energy: -91.396797 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 6.298 (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: 8 ===================================== Write number: 610 Temperature: 0.600000 Total energy: -391.696294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.696294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.758828 (E_RNA) where: Base-Base interactions energy: -278.895 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.000 local terms energy: -112.863144 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.840 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: 2, replica: 4 ===================================== Write number: 610 Temperature: 0.644444 Total energy: -344.644468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.644468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847842 (E_RNA) where: Base-Base interactions energy: -254.661 where: short stacking energy: -93.958 Base-Backbone interact. energy: -1.199 local terms energy: -88.987767 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -20.188 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: 3 ===================================== Write number: 610 Temperature: 0.688889 Total energy: -341.903107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.903107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.927808 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.645 local terms energy: -96.209587 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 1.025 (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: 10 ===================================== Write number: 610 Temperature: 0.733333 Total energy: -350.280923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.280923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.129053 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.418 local terms energy: -103.916101 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 6.848 (S_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: 610 Temperature: 0.777778 Total energy: -346.643595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.659617 (E_RNA) where: Base-Base interactions energy: -249.492 where: short stacking energy: -92.063 Base-Backbone interact. energy: -1.028 local terms energy: -96.396431 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 610 Temperature: 0.822222 Total energy: -339.063670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.063670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.229870 (E_RNA) where: Base-Base interactions energy: -244.114 where: short stacking energy: -95.604 Base-Backbone interact. energy: 0.203 local terms energy: -95.319196 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -23.007 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: 9 ===================================== Write number: 610 Temperature: 0.866667 Total energy: -309.141420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.141420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.291867 (E_RNA) where: Base-Base interactions energy: -220.504 where: short stacking energy: -80.219 Base-Backbone interact. energy: -0.563 local terms energy: -88.224989 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -13.266 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: 610 Temperature: 0.911111 Total energy: -246.712287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.712287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.806381 (E_RNA) where: Base-Base interactions energy: -171.608 where: short stacking energy: -65.610 Base-Backbone interact. energy: -0.350 local terms energy: -81.720640 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 610 Temperature: 0.955556 Total energy: -299.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.734549 (E_RNA) where: Base-Base interactions energy: -208.419 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.206 local terms energy: -97.816085 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 610 Temperature: 1.000000 Total energy: -271.263635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796401 (E_RNA) where: Base-Base interactions energy: -184.282 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.632 local terms energy: -86.996267 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 611 Temperature: 0.600000 Total energy: -399.313807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.313807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.327492 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.075 local terms energy: -115.284265 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.124 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: 4 ===================================== Write number: 611 Temperature: 0.644444 Total energy: -344.493143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.493143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.561200 (E_RNA) where: Base-Base interactions energy: -252.972 where: short stacking energy: -88.943 Base-Backbone interact. energy: -0.193 local terms energy: -91.396189 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -19.892 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: 3 ===================================== Write number: 611 Temperature: 0.688889 Total energy: -337.668282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432117 (E_RNA) where: Base-Base interactions energy: -246.581 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.885 local terms energy: -91.352093 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 611 Temperature: 0.733333 Total energy: -335.903030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.903030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.047510 (E_RNA) where: Base-Base interactions energy: -239.882 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.452 local terms energy: -95.714002 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -15.613 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: 10 ===================================== Write number: 611 Temperature: 0.777778 Total energy: -336.937181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.937181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.088633 (E_RNA) where: Base-Base interactions energy: -239.256 where: short stacking energy: -103.836 Base-Backbone interact. energy: -0.186 local terms energy: -103.646847 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -24.618 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: 6, replica: 1 ===================================== Write number: 611 Temperature: 0.822222 Total energy: -342.828039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.828039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.003049 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -92.389 Base-Backbone interact. energy: -0.659 local terms energy: -96.656782 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 611 Temperature: 0.866667 Total energy: -302.119038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.119038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.285185 (E_RNA) where: Base-Base interactions energy: -220.070 where: short stacking energy: -78.694 Base-Backbone interact. energy: -0.630 local terms energy: -81.584551 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -13.072 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: 7 ===================================== Write number: 611 Temperature: 0.911111 Total energy: -302.488531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369879 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.264 local terms energy: -93.991221 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 611 Temperature: 0.955556 Total energy: -240.712569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.712569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.886972 (E_RNA) where: Base-Base interactions energy: -173.907 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.335 local terms energy: -72.822031 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 611 Temperature: 1.000000 Total energy: -278.287440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602014 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.100 local terms energy: -80.973014 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 1.315 (S_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: 612 Temperature: 0.600000 Total energy: -389.437619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.437619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.511878 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.289 local terms energy: -114.263129 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -31.943 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: 4 ===================================== Write number: 612 Temperature: 0.644444 Total energy: -345.638531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.738173 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.243 local terms energy: -89.977311 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -19.746 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: 2 ===================================== Write number: 612 Temperature: 0.688889 Total energy: -339.934967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.934967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.180197 (E_RNA) where: Base-Base interactions energy: -244.834 where: short stacking energy: -90.568 Base-Backbone interact. energy: 0.299 local terms energy: -95.645223 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -14.239 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: 4, replica: 3 ===================================== Write number: 612 Temperature: 0.733333 Total energy: -335.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.445208 (E_RNA) where: Base-Base interactions energy: -250.089 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.702 local terms energy: -86.491410 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 612 Temperature: 0.777778 Total energy: -338.343135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.431912 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.493 local terms energy: -94.693535 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -22.744 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: 10 ===================================== Write number: 612 Temperature: 0.822222 Total energy: -338.525978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684771 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.100 local terms energy: -97.622456 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 7.159 (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: 9 ===================================== Write number: 612 Temperature: 0.866667 Total energy: -301.927227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.950270 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.486 local terms energy: -77.951751 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -9.992 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: 7 ===================================== Write number: 612 Temperature: 0.911111 Total energy: -316.904614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.904614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452392 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.325 local terms energy: -101.466418 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 612 Temperature: 0.955556 Total energy: -280.446266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.446266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485068 (E_RNA) where: Base-Base interactions energy: -195.805 where: short stacking energy: -82.657 Base-Backbone interact. energy: -0.176 local terms energy: -85.804598 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 612 Temperature: 1.000000 Total energy: -237.176657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.176657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.116976 (E_RNA) where: Base-Base interactions energy: -165.647 where: short stacking energy: -56.634 Base-Backbone interact. energy: -0.841 local terms energy: -78.473734 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 613 Temperature: 0.600000 Total energy: -388.832310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.090633 (E_RNA) where: Base-Base interactions energy: -273.660 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.001 local terms energy: -115.429974 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -31.975 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: 2 ===================================== Write number: 613 Temperature: 0.644444 Total energy: -340.208733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.242104 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -96.071 Base-Backbone interact. energy: -1.168 local terms energy: -93.373652 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 613 Temperature: 0.688889 Total energy: -339.405144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.405144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.468127 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -91.998 Base-Backbone interact. energy: -1.164 local terms energy: -86.450806 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 613 Temperature: 0.733333 Total energy: -336.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119173 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.273 local terms energy: -95.329694 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -21.443 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: 5, replica: 3 ===================================== Write number: 613 Temperature: 0.777778 Total energy: -333.382503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.123125 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.746 local terms energy: -88.707537 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.741 (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: 10 ===================================== Write number: 613 Temperature: 0.822222 Total energy: -328.599750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.599750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.547520 (E_RNA) where: Base-Base interactions energy: -234.118 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.035 local terms energy: -101.394321 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 6.948 (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: 9 ===================================== Write number: 613 Temperature: 0.866667 Total energy: -306.522816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.522816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.556307 (E_RNA) where: Base-Base interactions energy: -221.381 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.989 local terms energy: -84.186606 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -12.336 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: 7 ===================================== Write number: 613 Temperature: 0.911111 Total energy: -312.302477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.302477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.795733 (E_RNA) where: Base-Base interactions energy: -218.219 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.228 local terms energy: -101.134547 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 613 Temperature: 0.955556 Total energy: -270.645465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.645465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.856841 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.279 local terms energy: -77.585213 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 613 Temperature: 1.000000 Total energy: -236.712207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.712207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.707515 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -58.452 Base-Backbone interact. energy: 0.141 local terms energy: -71.007069 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 614 Temperature: 0.600000 Total energy: -391.063845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.063845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217766 (E_RNA) where: Base-Base interactions energy: -275.148 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.000 local terms energy: -116.069454 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -31.995 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: 614 Temperature: 0.644444 Total energy: -343.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.604543 (E_RNA) where: Base-Base interactions energy: -244.602 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.725 local terms energy: -98.277804 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -18.066 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: 1 ===================================== Write number: 614 Temperature: 0.688889 Total energy: -343.831353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.013973 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.553 local terms energy: -99.594388 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 614 Temperature: 0.733333 Total energy: -334.469164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.469164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.618320 (E_RNA) where: Base-Base interactions energy: -253.238 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.904 local terms energy: -81.359763 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 614 Temperature: 0.777778 Total energy: -332.672442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.672442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506370 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -98.100 Base-Backbone interact. energy: -1.458 local terms energy: -87.980117 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.834 (S_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: 614 Temperature: 0.822222 Total energy: -329.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.735203 (E_RNA) where: Base-Base interactions energy: -231.853 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.256 local terms energy: -104.625603 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 6.960 (S_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: 614 Temperature: 0.866667 Total energy: -313.485050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.564879 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.621 local terms energy: -85.343619 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -11.955 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: 7 ===================================== Write number: 614 Temperature: 0.911111 Total energy: -306.199744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.199744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.112584 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -93.185 Base-Backbone interact. energy: -0.840 local terms energy: -98.860765 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 6.913 (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: 6 ===================================== Write number: 614 Temperature: 0.955556 Total energy: -272.355235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.355235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.254115 (E_RNA) where: Base-Base interactions energy: -189.972 where: short stacking energy: -73.810 Base-Backbone interact. energy: 0.095 local terms energy: -84.050219 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 614 Temperature: 1.000000 Total energy: -241.306396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.306396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.644094 (E_RNA) where: Base-Base interactions energy: -162.651 where: short stacking energy: -54.589 Base-Backbone interact. energy: -0.303 local terms energy: -82.721611 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 615 Temperature: 0.600000 Total energy: -391.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.969643 (E_RNA) where: Base-Base interactions energy: -275.744 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.280 local terms energy: -115.946147 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -31.687 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: 2, replica: 1 ===================================== Write number: 615 Temperature: 0.644444 Total energy: -350.913063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.913063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.947119 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.210 local terms energy: -101.076343 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -21.121 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: 2 ===================================== Write number: 615 Temperature: 0.688889 Total energy: -342.592218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.592218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.684316 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -94.662 Base-Backbone interact. energy: -1.064 local terms energy: -91.207124 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 615 Temperature: 0.733333 Total energy: -335.292867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.292867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.331085 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -95.919 Base-Backbone interact. energy: -1.075 local terms energy: -91.337477 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 615 Temperature: 0.777778 Total energy: -325.427301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.427301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.429344 (E_RNA) where: Base-Base interactions energy: -239.988 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.115 local terms energy: -85.716651 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 615 Temperature: 0.822222 Total energy: -330.591617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.591617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.788826 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.295 local terms energy: -98.273865 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -27.774 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: 7, replica: 9 ===================================== Write number: 615 Temperature: 0.866667 Total energy: -311.462535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675223 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.664 local terms energy: -84.791387 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -12.584 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: 6 ===================================== Write number: 615 Temperature: 0.911111 Total energy: -284.950939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.950939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.878190 (E_RNA) where: Base-Base interactions energy: -205.277 where: short stacking energy: -85.256 Base-Backbone interact. energy: 1.767 local terms energy: -83.780768 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 615 Temperature: 0.955556 Total energy: -309.308599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.308599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358866 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -92.180 Base-Backbone interact. energy: -0.332 local terms energy: -95.917269 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -21.307 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: 10, replica: 5 ===================================== Write number: 615 Temperature: 1.000000 Total energy: -239.924134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.924134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.397508 (E_RNA) where: Base-Base interactions energy: -172.024 where: short stacking energy: -56.825 Base-Backbone interact. energy: 1.100 local terms energy: -76.436974 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 616 Temperature: 0.600000 Total energy: -389.608908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.728066 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.211 local terms energy: -119.949792 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -30.653 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: 1 ===================================== Write number: 616 Temperature: 0.644444 Total energy: -349.553711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.553711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599387 (E_RNA) where: Base-Base interactions energy: -248.853 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.311 local terms energy: -100.434810 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -21.894 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: 616 Temperature: 0.688889 Total energy: -343.028955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.028955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188989 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -96.492 Base-Backbone interact. energy: -1.656 local terms energy: -92.817426 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 616 Temperature: 0.733333 Total energy: -338.577046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.577046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526657 (E_RNA) where: Base-Base interactions energy: -249.712 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.942 local terms energy: -88.872734 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.950 (S_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: 616 Temperature: 0.777778 Total energy: -331.962039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.962039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.403432 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.003 local terms energy: -106.574087 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 6.441 (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: 4 ===================================== Write number: 616 Temperature: 0.822222 Total energy: -328.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373018 (E_RNA) where: Base-Base interactions energy: -239.832 where: short stacking energy: -81.952 Base-Backbone interact. energy: -0.878 local terms energy: -87.662487 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.660 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: 9 ===================================== Write number: 616 Temperature: 0.866667 Total energy: -306.825201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.825201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095847 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -84.884 Base-Backbone interact. energy: -0.465 local terms energy: -80.614412 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -15.124 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: 6 ===================================== Write number: 616 Temperature: 0.911111 Total energy: -280.550098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.576418 (E_RNA) where: Base-Base interactions energy: -195.137 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.326 local terms energy: -86.253912 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 616 Temperature: 0.955556 Total energy: -297.175214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.153013 (E_RNA) where: Base-Base interactions energy: -208.785 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.659 local terms energy: -95.122254 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 616 Temperature: 1.000000 Total energy: -233.635991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.635991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.817443 (E_RNA) where: Base-Base interactions energy: -160.514 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.918 local terms energy: -81.907316 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 9.181 (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: 8 ===================================== Write number: 617 Temperature: 0.600000 Total energy: -394.825589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.825589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848231 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.944 local terms energy: -119.661622 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -31.644 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: 1 ===================================== Write number: 617 Temperature: 0.644444 Total energy: -347.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.080396 (E_RNA) where: Base-Base interactions energy: -250.136 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.226 local terms energy: -97.165671 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 617 Temperature: 0.688889 Total energy: -338.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.471733 (E_RNA) where: Base-Base interactions energy: -241.759 where: short stacking energy: -92.695 Base-Backbone interact. energy: -1.009 local terms energy: -97.488050 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 617 Temperature: 0.733333 Total energy: -335.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.981952 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -96.631 Base-Backbone interact. energy: -1.868 local terms energy: -87.724048 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.856 (S_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: 617 Temperature: 0.777778 Total energy: -317.637451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.044896 (E_RNA) where: Base-Base interactions energy: -230.930 where: short stacking energy: -102.479 Base-Backbone interact. energy: 0.030 local terms energy: -94.144268 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 7.407 (S_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: 617 Temperature: 0.822222 Total energy: -335.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.634375 (E_RNA) where: Base-Base interactions energy: -242.884 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.262 local terms energy: -92.488675 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -20.030 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: 617 Temperature: 0.866667 Total energy: -309.214046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.214046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.284734 (E_RNA) where: Base-Base interactions energy: -226.937 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.734 local terms energy: -81.613254 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -16.176 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: 8, replica: 7 ===================================== Write number: 617 Temperature: 0.911111 Total energy: -298.174642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.174642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.059008 (E_RNA) where: Base-Base interactions energy: -207.062 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.392 local terms energy: -98.698313 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 617 Temperature: 0.955556 Total energy: -273.481969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.481969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.486137 (E_RNA) where: Base-Base interactions energy: -200.576 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.266 local terms energy: -73.644446 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -15.748 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: 5 ===================================== Write number: 617 Temperature: 1.000000 Total energy: -230.807892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.807892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.548035 (E_RNA) where: Base-Base interactions energy: -163.669 where: short stacking energy: -60.770 Base-Backbone interact. energy: 0.644 local terms energy: -74.052036 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 618 Temperature: 0.600000 Total energy: -393.668671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.668671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.731609 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.002 local terms energy: -119.315910 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -31.112 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: 1 ===================================== Write number: 618 Temperature: 0.644444 Total energy: -351.924582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.924582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.989701 (E_RNA) where: Base-Base interactions energy: -248.993 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.486 local terms energy: -102.924777 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.065 (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: 618 Temperature: 0.688889 Total energy: -338.759719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.759719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.454212 (E_RNA) where: Base-Base interactions energy: -249.633 where: short stacking energy: -95.724 Base-Backbone interact. energy: -1.606 local terms energy: -88.215011 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -18.329 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: 4, replica: 2 ===================================== Write number: 618 Temperature: 0.733333 Total energy: -330.235863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.235863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.348811 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.454 local terms energy: -83.648909 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 618 Temperature: 0.777778 Total energy: -334.190481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.190481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.249552 (E_RNA) where: Base-Base interactions energy: -244.868 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.724 local terms energy: -89.621665 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 618 Temperature: 0.822222 Total energy: -327.176693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.923139 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.582 local terms energy: -96.832909 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -23.302 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: 7, replica: 9 ===================================== Write number: 618 Temperature: 0.866667 Total energy: -311.823509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.823509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.003704 (E_RNA) where: Base-Base interactions energy: -225.123 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.904 local terms energy: -85.976726 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -13.703 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: 8, replica: 7 ===================================== Write number: 618 Temperature: 0.911111 Total energy: -295.419371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.419371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.926556 (E_RNA) where: Base-Base interactions energy: -206.087 where: short stacking energy: -88.909 Base-Backbone interact. energy: -1.440 local terms energy: -96.399884 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 8.507 (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: 6 ===================================== Write number: 618 Temperature: 0.955556 Total energy: -265.207747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.207747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.769010 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.335 local terms energy: -77.892264 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 618 Temperature: 1.000000 Total energy: -235.697027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.697027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.896609 (E_RNA) where: Base-Base interactions energy: -167.176 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.118 local terms energy: -75.258714 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 619 Temperature: 0.600000 Total energy: -390.992689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997402 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.001 local terms energy: -113.464574 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.239 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: 619 Temperature: 0.644444 Total energy: -342.717976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.717976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590687 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -102.425 Base-Backbone interact. energy: -1.611 local terms energy: -90.418613 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.873 (S_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: 619 Temperature: 0.688889 Total energy: -350.472932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.472932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.684982 (E_RNA) where: Base-Base interactions energy: -250.600 where: short stacking energy: -95.471 Base-Backbone interact. energy: -1.076 local terms energy: -99.009130 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -20.755 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: 4 ===================================== Write number: 619 Temperature: 0.733333 Total energy: -340.822245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.822245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.961958 (E_RNA) where: Base-Base interactions energy: -250.850 where: short stacking energy: -91.898 Base-Backbone interact. energy: 0.770 local terms energy: -91.606285 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 619 Temperature: 0.777778 Total energy: -322.763176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.763176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.853196 (E_RNA) where: Base-Base interactions energy: -235.947 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.893 local terms energy: -86.876710 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 619 Temperature: 0.822222 Total energy: -316.344985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.344985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.524742 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.317 local terms energy: -85.574122 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -12.905 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: 10 ===================================== Write number: 619 Temperature: 0.866667 Total energy: -327.784890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.075467 (E_RNA) where: Base-Base interactions energy: -233.289 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.144 local terms energy: -103.310729 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 7.291 (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: 6 ===================================== Write number: 619 Temperature: 0.911111 Total energy: -273.304299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.304299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.993131 (E_RNA) where: Base-Base interactions energy: -189.207 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.151 local terms energy: -85.635165 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 1.689 (S_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: 619 Temperature: 0.955556 Total energy: -281.864432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.864432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995371 (E_RNA) where: Base-Base interactions energy: -197.189 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.471 local terms energy: -95.334998 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 11.131 (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: 5 ===================================== Write number: 619 Temperature: 1.000000 Total energy: -230.941241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.941241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.754080 (E_RNA) where: Base-Base interactions energy: -166.680 where: short stacking energy: -64.190 Base-Backbone interact. energy: -0.039 local terms energy: -70.300204 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 620 Temperature: 0.600000 Total energy: -397.000309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019327 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.165 local terms energy: -120.775633 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -30.907 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: 3 ===================================== Write number: 620 Temperature: 0.644444 Total energy: -346.610867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.610867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.502556 (E_RNA) where: Base-Base interactions energy: -253.048 where: short stacking energy: -101.300 Base-Backbone interact. energy: 1.266 local terms energy: -95.720052 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.892 (S_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: 620 Temperature: 0.688889 Total energy: -353.432337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.432337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.490775 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.877 local terms energy: -101.099752 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -21.781 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: 4 ===================================== Write number: 620 Temperature: 0.733333 Total energy: -347.714599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.714599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.800808 (E_RNA) where: Base-Base interactions energy: -255.516 where: short stacking energy: -89.149 Base-Backbone interact. energy: -1.074 local terms energy: -92.122726 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 620 Temperature: 0.777778 Total energy: -327.548982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.548982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.731248 (E_RNA) where: Base-Base interactions energy: -233.298 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.960 local terms energy: -93.473912 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -15.263 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: 6, replica: 2 ===================================== Write number: 620 Temperature: 0.822222 Total energy: -332.281470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.281470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.281470 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -93.303 Base-Backbone interact. energy: -0.772 local terms energy: -88.368971 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 620 Temperature: 0.866667 Total energy: -322.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.098496 (E_RNA) where: Base-Base interactions energy: -226.396 where: short stacking energy: -100.657 Base-Backbone interact. energy: -0.627 local terms energy: -101.190089 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 620 Temperature: 0.911111 Total energy: -267.420711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.420711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.857314 (E_RNA) where: Base-Base interactions energy: -187.511 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.407 local terms energy: -81.392280 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 620 Temperature: 0.955556 Total energy: -275.172856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.044120 (E_RNA) where: Base-Base interactions energy: -195.393 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.957 local terms energy: -85.693999 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 6.871 (S_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: 620 Temperature: 1.000000 Total energy: -236.496559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.496559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.382646 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.674 local terms energy: -72.335823 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 621 Temperature: 0.600000 Total energy: -397.554877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.554877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.585081 (E_RNA) where: Base-Base interactions energy: -277.401 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.817 local terms energy: -119.367163 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -32.720 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: 621 Temperature: 0.644444 Total energy: -347.312542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.410259 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -86.835 Base-Backbone interact. energy: -1.125 local terms energy: -100.469798 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -20.991 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: 3 ===================================== Write number: 621 Temperature: 0.688889 Total energy: -350.236012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.236012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.176240 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.857 local terms energy: -98.320401 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.940 (S_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: 621 Temperature: 0.733333 Total energy: -324.421109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493586 (E_RNA) where: Base-Base interactions energy: -230.482 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.110 local terms energy: -93.902069 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -15.057 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: 4 ===================================== Write number: 621 Temperature: 0.777778 Total energy: -340.447201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.447201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.609029 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.704 local terms energy: -102.866182 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 621 Temperature: 0.822222 Total energy: -330.277419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.277419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.089107 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.215 local terms energy: -104.908841 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 6.812 (S_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: 621 Temperature: 0.866667 Total energy: -325.018316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.018316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.100016 (E_RNA) where: Base-Base interactions energy: -234.446 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.912 local terms energy: -90.005524 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 621 Temperature: 0.911111 Total energy: -296.833914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.833914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.648309 (E_RNA) where: Base-Base interactions energy: -207.740 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.641 local terms energy: -95.268288 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 6.814 (S_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: 621 Temperature: 0.955556 Total energy: -265.111952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.111952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422288 (E_RNA) where: Base-Base interactions energy: -189.670 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.271 local terms energy: -78.480942 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 3.310 (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: 5 ===================================== Write number: 621 Temperature: 1.000000 Total energy: -256.453183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.453183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827744 (E_RNA) where: Base-Base interactions energy: -185.502 where: short stacking energy: -79.211 Base-Backbone interact. energy: -1.212 local terms energy: -78.741370 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 622 Temperature: 0.600000 Total energy: -390.750482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.750482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.156326 (E_RNA) where: Base-Base interactions energy: -277.367 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.159 local terms energy: -113.630703 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -30.631 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: 1 ===================================== Write number: 622 Temperature: 0.644444 Total energy: -348.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.167152 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -94.262 Base-Backbone interact. energy: -0.777 local terms energy: -97.110384 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -19.841 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: 3 ===================================== Write number: 622 Temperature: 0.688889 Total energy: -344.121976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.121976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.908384 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.492 local terms energy: -95.339456 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -22.746 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: 4, replica: 9 ===================================== Write number: 622 Temperature: 0.733333 Total energy: -322.751913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.751913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751913 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.742 local terms energy: -86.622067 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -12.525 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: 622 Temperature: 0.777778 Total energy: -328.057258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.057258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.639538 (E_RNA) where: Base-Base interactions energy: -236.192 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.281 local terms energy: -98.166051 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 6.582 (S_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: 622 Temperature: 0.822222 Total energy: -328.210319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409702 (E_RNA) where: Base-Base interactions energy: -239.090 where: short stacking energy: -85.096 Base-Backbone interact. energy: -0.976 local terms energy: -88.343457 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -17.197 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: 2 ===================================== Write number: 622 Temperature: 0.866667 Total energy: -321.434736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.434736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.468201 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -87.505 Base-Backbone interact. energy: 0.455 local terms energy: -87.222550 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -11.982 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: 7 ===================================== Write number: 622 Temperature: 0.911111 Total energy: -295.145065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.296002 (E_RNA) where: Base-Base interactions energy: -207.384 where: short stacking energy: -90.793 Base-Backbone interact. energy: -0.232 local terms energy: -94.680063 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -22.440 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: 5 ===================================== Write number: 622 Temperature: 0.955556 Total energy: -247.678839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.678839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.526947 (E_RNA) where: Base-Base interactions energy: -173.734 where: short stacking energy: -64.974 Base-Backbone interact. energy: -0.580 local terms energy: -83.412052 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 622 Temperature: 1.000000 Total energy: -268.484566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.484566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.843268 (E_RNA) where: Base-Base interactions energy: -196.896 where: short stacking energy: -74.856 Base-Backbone interact. energy: 0.120 local terms energy: -75.118057 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 623 Temperature: 0.600000 Total energy: -389.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.199764 (E_RNA) where: Base-Base interactions energy: -273.732 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.044 local terms energy: -115.424050 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -30.516 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: 623 Temperature: 0.644444 Total energy: -349.150425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.150425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.339053 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.650 local terms energy: -100.249914 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -22.184 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: 3, replica: 3 ===================================== Write number: 623 Temperature: 0.688889 Total energy: -336.917924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.917924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.958370 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.685 local terms energy: -91.914470 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 1.040 (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: 10 ===================================== Write number: 623 Temperature: 0.733333 Total energy: -338.458988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.458988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.894364 (E_RNA) where: Base-Base interactions energy: -242.213 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.082 local terms energy: -102.760568 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 623 Temperature: 0.777778 Total energy: -318.454322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.454322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.791958 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -95.138 Base-Backbone interact. energy: -2.076 local terms energy: -87.972023 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -12.343 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: 2 ===================================== Write number: 623 Temperature: 0.822222 Total energy: -330.805034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.958106 (E_RNA) where: Base-Base interactions energy: -232.929 where: short stacking energy: -83.195 Base-Backbone interact. energy: -0.656 local terms energy: -97.372860 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -13.333 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: 623 Temperature: 0.866667 Total energy: -323.835854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.835854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.108369 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.898 local terms energy: -81.020920 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 623 Temperature: 0.911111 Total energy: -295.506781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.506781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.481113 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.310 local terms energy: -89.931360 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -22.143 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: 5 ===================================== Write number: 623 Temperature: 0.955556 Total energy: -240.834296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.834296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.857430 (E_RNA) where: Base-Base interactions energy: -175.801 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.165 local terms energy: -71.237686 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 623 Temperature: 1.000000 Total energy: -248.704216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.704216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.822129 (E_RNA) where: Base-Base interactions energy: -183.736 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.267 local terms energy: -70.031659 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 624 Temperature: 0.600000 Total energy: -396.792712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.792712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.823277 (E_RNA) where: Base-Base interactions energy: -278.713 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.280 local terms energy: -117.831066 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -31.237 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: 1 ===================================== Write number: 624 Temperature: 0.644444 Total energy: -350.752243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.752243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.821137 (E_RNA) where: Base-Base interactions energy: -247.338 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.783 local terms energy: -103.108857 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 624 Temperature: 0.688889 Total energy: -339.251843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.251843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.483653 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -111.481 Base-Backbone interact. energy: 2.053 local terms energy: -107.710688 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 624 Temperature: 0.733333 Total energy: -334.234451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.234451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956406 (E_RNA) where: Base-Base interactions energy: -244.963 where: short stacking energy: -92.922 Base-Backbone interact. energy: 1.685 local terms energy: -91.678152 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.722 (S_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: 0.777778 Total energy: -327.662085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.662085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.666763 (E_RNA) where: Base-Base interactions energy: -236.974 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.846 local terms energy: -89.993740 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 624 Temperature: 0.822222 Total energy: -323.065092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.065092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.095263 (E_RNA) where: Base-Base interactions energy: -235.452 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.669 local terms energy: -86.973986 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -11.248 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: 4 ===================================== Write number: 624 Temperature: 0.866667 Total energy: -333.668071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.909984 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.844 local terms energy: -87.907039 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 624 Temperature: 0.911111 Total energy: -278.780024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.780024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.514357 (E_RNA) where: Base-Base interactions energy: -203.987 where: short stacking energy: -87.208 Base-Backbone interact. energy: 0.250 local terms energy: -80.777270 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 5.734 (S_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: 624 Temperature: 0.955556 Total energy: -259.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.174262 (E_RNA) where: Base-Base interactions energy: -189.696 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.290 local terms energy: -76.830096 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 624 Temperature: 1.000000 Total energy: -239.061712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.783378 (E_RNA) where: Base-Base interactions energy: -173.735 where: short stacking energy: -65.118 Base-Backbone interact. energy: -0.604 local terms energy: -70.517397 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 625 Temperature: 0.600000 Total energy: -392.468135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.468135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.500776 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.001 local terms energy: -115.465377 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -30.707 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: 625 Temperature: 0.644444 Total energy: -352.276148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471890 (E_RNA) where: Base-Base interactions energy: -252.934 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.984 local terms energy: -98.554120 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -20.954 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: 625 Temperature: 0.688889 Total energy: -339.027705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.027705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.896297 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -108.409 Base-Backbone interact. energy: 0.259 local terms energy: -102.044771 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 625 Temperature: 0.733333 Total energy: -332.891207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134715 (E_RNA) where: Base-Base interactions energy: -243.104 where: short stacking energy: -88.498 Base-Backbone interact. energy: -1.462 local terms energy: -91.025034 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 625 Temperature: 0.777778 Total energy: -329.205832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.205832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.075057 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -89.949 Base-Backbone interact. energy: -1.537 local terms energy: -92.081921 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -19.852 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: 6, replica: 4 ===================================== Write number: 625 Temperature: 0.822222 Total energy: -345.216239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.216239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.352391 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.973 local terms energy: -91.699177 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -21.977 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: 9 ===================================== Write number: 625 Temperature: 0.866667 Total energy: -302.485821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.485821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.607830 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.345 local terms energy: -75.940181 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -14.000 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: 7 ===================================== Write number: 625 Temperature: 0.911111 Total energy: -287.475273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.475273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.136261 (E_RNA) where: Base-Base interactions energy: -203.326 where: short stacking energy: -81.291 Base-Backbone interact. energy: -1.046 local terms energy: -90.763981 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 7.661 (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: 6 ===================================== Write number: 625 Temperature: 0.955556 Total energy: -256.050374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.050374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.254690 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.258 local terms energy: -75.171180 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 625 Temperature: 1.000000 Total energy: -256.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.399151 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -71.556 Base-Backbone interact. energy: 0.150 local terms energy: -85.239622 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 626 Temperature: 0.600000 Total energy: -398.542464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.542464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.608004 (E_RNA) where: Base-Base interactions energy: -280.873 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.001 local terms energy: -117.733389 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -28.213 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: 1 ===================================== Write number: 626 Temperature: 0.644444 Total energy: -352.613372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.660510 (E_RNA) where: Base-Base interactions energy: -252.983 where: short stacking energy: -93.619 Base-Backbone interact. energy: -1.455 local terms energy: -98.221785 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -20.555 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: 626 Temperature: 0.688889 Total energy: -344.550087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.550087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560491 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -90.534 Base-Backbone interact. energy: -1.538 local terms energy: -86.794622 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -14.428 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: 10 ===================================== Write number: 626 Temperature: 0.733333 Total energy: -333.137624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.137624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762412 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -100.376 Base-Backbone interact. energy: -0.100 local terms energy: -100.928110 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 626 Temperature: 0.777778 Total energy: -338.212707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.212707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.344942 (E_RNA) where: Base-Base interactions energy: -254.971 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.699 local terms energy: -82.674733 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -19.057 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: 0.822222 Total energy: -319.752327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.752327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.898247 (E_RNA) where: Base-Base interactions energy: -232.158 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.158 local terms energy: -88.582215 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 1.146 (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: 7 ===================================== Write number: 626 Temperature: 0.866667 Total energy: -295.949257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.949257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.096835 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -89.371 Base-Backbone interact. energy: -1.199 local terms energy: -87.947842 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 8.148 (S_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: 0.911111 Total energy: -304.608465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.608465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.795816 (E_RNA) where: Base-Base interactions energy: -223.494 where: short stacking energy: -88.522 Base-Backbone interact. energy: 0.023 local terms energy: -81.324792 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -14.368 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: 6 ===================================== Write number: 626 Temperature: 0.955556 Total energy: -258.226783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.226783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.143687 (E_RNA) where: Base-Base interactions energy: -187.000 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.543 local terms energy: -76.011137 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 626 Temperature: 1.000000 Total energy: -262.744808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.744808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.796704 (E_RNA) where: Base-Base interactions energy: -186.791 where: short stacking energy: -66.270 Base-Backbone interact. energy: -1.040 local terms energy: -80.453445 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 627 Temperature: 0.600000 Total energy: -389.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.732077 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.003 local terms energy: -115.984641 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -30.153 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: 627 Temperature: 0.644444 Total energy: -346.325646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.325646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.351721 (E_RNA) where: Base-Base interactions energy: -244.960 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.681 local terms energy: -100.710420 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -19.538 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: 627 Temperature: 0.688889 Total energy: -342.884666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.942794 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -86.784 Base-Backbone interact. energy: -1.042 local terms energy: -89.962473 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -13.610 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: 4 ===================================== Write number: 627 Temperature: 0.733333 Total energy: -344.923866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.097192 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -84.492 Base-Backbone interact. energy: -1.097 local terms energy: -91.762428 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 627 Temperature: 0.777778 Total energy: -332.512651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.512651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.565300 (E_RNA) where: Base-Base interactions energy: -233.276 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.107 local terms energy: -104.182058 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 5.053 (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: 3 ===================================== Write number: 627 Temperature: 0.822222 Total energy: -328.384171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.384171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.316678 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -94.237 Base-Backbone interact. energy: 1.245 local terms energy: -89.659734 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.933 (S_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: 627 Temperature: 0.866667 Total energy: -298.480676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.480676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227297 (E_RNA) where: Base-Base interactions energy: -201.833 where: short stacking energy: -84.646 Base-Backbone interact. energy: -0.309 local terms energy: -103.085207 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 6.747 (S_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: 0.911111 Total energy: -300.580359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.692629 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.877 local terms energy: -80.445130 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -12.141 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: 6 ===================================== Write number: 627 Temperature: 0.955556 Total energy: -260.962015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.962015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.948128 (E_RNA) where: Base-Base interactions energy: -187.893 where: short stacking energy: -71.776 Base-Backbone interact. energy: 0.695 local terms energy: -79.417036 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 627 Temperature: 1.000000 Total energy: -239.185356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.185356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.636244 (E_RNA) where: Base-Base interactions energy: -160.217 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.859 local terms energy: -84.370126 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 5.451 (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: 8 ===================================== Write number: 628 Temperature: 0.600000 Total energy: -393.881559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.881559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.947405 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -121.717 Base-Backbone interact. energy: -0.123 local terms energy: -119.865490 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -30.566 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: 1 ===================================== Write number: 628 Temperature: 0.644444 Total energy: -347.532347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.534190 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -91.409 Base-Backbone interact. energy: -1.294 local terms energy: -100.175750 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 628 Temperature: 0.688889 Total energy: -342.064053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.064053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.184724 (E_RNA) where: Base-Base interactions energy: -253.304 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.873 local terms energy: -88.122832 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 628 Temperature: 0.733333 Total energy: -336.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.131488 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.635 local terms energy: -91.698985 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -14.167 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: 628 Temperature: 0.777778 Total energy: -330.620732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.620732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.342788 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -96.892 Base-Backbone interact. energy: -1.576 local terms energy: -86.788540 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.722 (S_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: 628 Temperature: 0.822222 Total energy: -335.345535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.345535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567662 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -107.513 Base-Backbone interact. energy: 0.705 local terms energy: -105.140065 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 6.222 (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: 628 Temperature: 0.866667 Total energy: -305.224240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.224240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.890646 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.818 local terms energy: -81.849241 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -11.611 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: 7 ===================================== Write number: 628 Temperature: 0.911111 Total energy: -300.983003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.983003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.365939 (E_RNA) where: Base-Base interactions energy: -206.951 where: short stacking energy: -89.196 Base-Backbone interact. energy: -0.380 local terms energy: -100.034638 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -21.948 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: 9, replica: 6 ===================================== Write number: 628 Temperature: 0.955556 Total energy: -279.153454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.153454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.010832 (E_RNA) where: Base-Base interactions energy: -211.787 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.153 local terms energy: -72.071200 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 4.857 (S_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: 628 Temperature: 1.000000 Total energy: -250.273900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.115667 (E_RNA) where: Base-Base interactions energy: -180.042 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.618 local terms energy: -80.488063 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 629 Temperature: 0.600000 Total energy: -385.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.746482 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.239 local terms energy: -114.336310 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.560 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: 1 ===================================== Write number: 629 Temperature: 0.644444 Total energy: -352.604357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.796366 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.355 local terms energy: -111.576010 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 629 Temperature: 0.688889 Total energy: -342.013948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.013948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208709 (E_RNA) where: Base-Base interactions energy: -250.692 where: short stacking energy: -82.633 Base-Backbone interact. energy: -1.704 local terms energy: -89.812216 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -17.029 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: 2 ===================================== Write number: 629 Temperature: 0.733333 Total energy: -332.969544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.969544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.038565 (E_RNA) where: Base-Base interactions energy: -246.093 where: short stacking energy: -88.981 Base-Backbone interact. energy: -1.245 local terms energy: -85.999637 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 629 Temperature: 0.777778 Total energy: -333.140276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.140276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.030895 (E_RNA) where: Base-Base interactions energy: -242.672 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.823 local terms energy: -90.535470 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.891 (S_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: 0.822222 Total energy: -319.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.387274 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.623 local terms energy: -88.383576 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -11.191 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: 629 Temperature: 0.866667 Total energy: -328.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.239810 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.038 local terms energy: -104.044699 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -26.051 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: 8, replica: 6 ===================================== Write number: 629 Temperature: 0.911111 Total energy: -278.458625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.458625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.027189 (E_RNA) where: Base-Base interactions energy: -207.347 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.038 local terms energy: -76.641428 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 5.569 (S_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: 629 Temperature: 0.955556 Total energy: -291.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.875716 (E_RNA) where: Base-Base interactions energy: -208.227 where: short stacking energy: -82.203 Base-Backbone interact. energy: -0.108 local terms energy: -90.540184 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 6.999 (S_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: 629 Temperature: 1.000000 Total energy: -246.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778721 (E_RNA) where: Base-Base interactions energy: -171.790 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.463 local terms energy: -82.916583 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 630 Temperature: 0.600000 Total energy: -394.092539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.092539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102963 (E_RNA) where: Base-Base interactions energy: -278.869 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.240 local terms energy: -114.993537 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.283 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: 1 ===================================== Write number: 630 Temperature: 0.644444 Total energy: -348.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690404 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -89.749 Base-Backbone interact. energy: -1.100 local terms energy: -104.512411 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -21.994 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: 4 ===================================== Write number: 630 Temperature: 0.688889 Total energy: -339.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.124487 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -84.391 Base-Backbone interact. energy: 1.076 local terms energy: -89.162349 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -15.811 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: 2 ===================================== Write number: 630 Temperature: 0.733333 Total energy: -343.957769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.957769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.984574 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -95.965 Base-Backbone interact. energy: -1.097 local terms energy: -87.380625 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -10.649 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: 9 ===================================== Write number: 630 Temperature: 0.777778 Total energy: -311.028800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.028800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.112175 (E_RNA) where: Base-Base interactions energy: -233.774 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.101 local terms energy: -77.237569 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -9.806 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: 3 ===================================== Write number: 630 Temperature: 0.822222 Total energy: -330.053835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.053835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065099 (E_RNA) where: Base-Base interactions energy: -241.330 where: short stacking energy: -98.861 Base-Backbone interact. energy: 1.888 local terms energy: -91.622974 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 1.011 (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: 10 ===================================== Write number: 630 Temperature: 0.866667 Total energy: -324.572697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.572697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.008938 (E_RNA) where: Base-Base interactions energy: -231.341 where: short stacking energy: -101.549 Base-Backbone interact. energy: -0.214 local terms energy: -101.118068 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 630 Temperature: 0.911111 Total energy: -283.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.548460 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.746 local terms energy: -80.699144 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 7.896 (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: 7 ===================================== Write number: 630 Temperature: 0.955556 Total energy: -285.999211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.999211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.752953 (E_RNA) where: Base-Base interactions energy: -203.686 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.192 local terms energy: -88.875171 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 6.754 (S_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: 630 Temperature: 1.000000 Total energy: -250.535438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382490 (E_RNA) where: Base-Base interactions energy: -180.509 where: short stacking energy: -76.689 Base-Backbone interact. energy: -1.173 local terms energy: -77.147511 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 631 Temperature: 0.600000 Total energy: -389.096564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.096564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213863 (E_RNA) where: Base-Base interactions energy: -273.922 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.041 local terms energy: -115.250298 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -29.384 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: 4 ===================================== Write number: 631 Temperature: 0.644444 Total energy: -351.671318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.938334 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -93.585 Base-Backbone interact. energy: -1.243 local terms energy: -96.916887 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 631 Temperature: 0.688889 Total energy: -346.815779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.824291 (E_RNA) where: Base-Base interactions energy: -242.119 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.971 local terms energy: -103.734456 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -19.833 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: 2 ===================================== Write number: 631 Temperature: 0.733333 Total energy: -339.550825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.550825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.561727 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.891 local terms energy: -89.842200 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -11.444 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: 9 ===================================== Write number: 631 Temperature: 0.777778 Total energy: -319.129718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.129718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.224342 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -85.254 Base-Backbone interact. energy: -1.851 local terms energy: -81.938680 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -11.120 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: 3 ===================================== Write number: 631 Temperature: 0.822222 Total energy: -330.774544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.774544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.876584 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.465 local terms energy: -88.385067 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -19.643 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: 7, replica: 10 ===================================== Write number: 631 Temperature: 0.866667 Total energy: -318.695908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.695908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073784 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.131 local terms energy: -91.798154 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 6.378 (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: 631 Temperature: 0.911111 Total energy: -282.424980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.424980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.453108 (E_RNA) where: Base-Base interactions energy: -200.423 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.179 local terms energy: -88.851826 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -15.579 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: 9, replica: 6 ===================================== Write number: 631 Temperature: 0.955556 Total energy: -277.214692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.214692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.359221 (E_RNA) where: Base-Base interactions energy: -199.130 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.065 local terms energy: -83.398245 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 5.145 (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: 5 ===================================== Write number: 631 Temperature: 1.000000 Total energy: -255.829826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.829826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.760952 (E_RNA) where: Base-Base interactions energy: -171.134 where: short stacking energy: -72.492 Base-Backbone interact. energy: -0.229 local terms energy: -93.483801 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 632 Temperature: 0.600000 Total energy: -386.642111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.642111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.692248 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.041 local terms energy: -114.533775 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -31.459 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: 4 ===================================== Write number: 632 Temperature: 0.644444 Total energy: -351.916960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.916960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.068771 (E_RNA) where: Base-Base interactions energy: -259.681 where: short stacking energy: -95.685 Base-Backbone interact. energy: -1.536 local terms energy: -90.851075 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -21.464 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: 2 ===================================== Write number: 632 Temperature: 0.688889 Total energy: -340.389307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.389307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.444658 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -86.146 Base-Backbone interact. energy: -1.370 local terms energy: -93.198710 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -13.386 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: 1 ===================================== Write number: 632 Temperature: 0.733333 Total energy: -335.315428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.315428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.424132 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.466 local terms energy: -95.444151 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -17.171 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: 3 ===================================== Write number: 632 Temperature: 0.777778 Total energy: -337.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.886091 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.599 local terms energy: -92.617156 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.841 (S_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: 0.822222 Total energy: -312.376478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.376478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.443947 (E_RNA) where: Base-Base interactions energy: -231.852 where: short stacking energy: -84.148 Base-Backbone interact. energy: 0.622 local terms energy: -82.034673 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 632 Temperature: 0.866667 Total energy: -315.242377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.839456 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -96.235 Base-Backbone interact. energy: 1.185 local terms energy: -93.733296 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 632 Temperature: 0.911111 Total energy: -292.654558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.654558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.931315 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.154 local terms energy: -97.000484 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 7.277 (S_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: 632 Temperature: 0.955556 Total energy: -280.138766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.138766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.409510 (E_RNA) where: Base-Base interactions energy: -212.727 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.194 local terms energy: -72.615511 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 632 Temperature: 1.000000 Total energy: -260.429120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.429120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.662888 (E_RNA) where: Base-Base interactions energy: -176.916 where: short stacking energy: -71.656 Base-Backbone interact. energy: 0.373 local terms energy: -91.323421 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 633 Temperature: 0.600000 Total energy: -394.728726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865215 (E_RNA) where: Base-Base interactions energy: -280.263 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.042 local terms energy: -114.560952 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -33.054 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: 633 Temperature: 0.644444 Total energy: -349.224728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.224728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.315395 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -94.601 Base-Backbone interact. energy: 0.986 local terms energy: -89.061642 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.114 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: 4 ===================================== Write number: 633 Temperature: 0.688889 Total energy: -344.444105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.444105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.623637 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -89.745 Base-Backbone interact. energy: -2.227 local terms energy: -93.780467 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.180 (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: 3 ===================================== Write number: 633 Temperature: 0.733333 Total energy: -336.239331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.239331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.927199 (E_RNA) where: Base-Base interactions energy: -250.993 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.447 local terms energy: -85.486896 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.688 (S_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: 633 Temperature: 0.777778 Total energy: -338.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.731665 (E_RNA) where: Base-Base interactions energy: -241.382 where: short stacking energy: -83.377 Base-Backbone interact. energy: 3.636 local terms energy: -100.985548 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -20.784 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: 10 ===================================== Write number: 633 Temperature: 0.822222 Total energy: -322.585637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.585637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.914600 (E_RNA) where: Base-Base interactions energy: -231.689 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.600 local terms energy: -96.626212 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 6.329 (S_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: 633 Temperature: 0.866667 Total energy: -307.734724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.734724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.763661 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.778 local terms energy: -84.473403 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 633 Temperature: 0.911111 Total energy: -294.044493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.044493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.115242 (E_RNA) where: Base-Base interactions energy: -209.333 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.085 local terms energy: -90.696584 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 6.071 (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: 6 ===================================== Write number: 633 Temperature: 0.955556 Total energy: -283.813921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036006 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -79.951 Base-Backbone interact. energy: 0.023 local terms energy: -82.831815 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 633 Temperature: 1.000000 Total energy: -257.212802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.212802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.753684 (E_RNA) where: Base-Base interactions energy: -174.760 where: short stacking energy: -77.169 Base-Backbone interact. energy: -2.343 local terms energy: -86.735015 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 634 Temperature: 0.600000 Total energy: -392.471682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.471682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.492657 (E_RNA) where: Base-Base interactions energy: -277.377 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.001 local terms energy: -115.114742 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.227 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: 2 ===================================== Write number: 634 Temperature: 0.644444 Total energy: -348.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.894865 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -94.478 Base-Backbone interact. energy: -1.061 local terms energy: -93.034797 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -12.436 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: 4 ===================================== Write number: 634 Temperature: 0.688889 Total energy: -351.621620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.860726 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -92.643 Base-Backbone interact. energy: -1.392 local terms energy: -91.232023 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 634 Temperature: 0.733333 Total energy: -333.221250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.221250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.029855 (E_RNA) where: Base-Base interactions energy: -245.092 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.664 local terms energy: -88.363111 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 634 Temperature: 0.777778 Total energy: -336.615436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.615436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.914334 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -90.272 Base-Backbone interact. energy: -1.096 local terms energy: -97.590653 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -19.548 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: 10 ===================================== Write number: 634 Temperature: 0.822222 Total energy: -324.103044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.338795 (E_RNA) where: Base-Base interactions energy: -224.470 where: short stacking energy: -98.853 Base-Backbone interact. energy: -1.259 local terms energy: -105.609613 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 7.236 (S_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: 634 Temperature: 0.866667 Total energy: -305.658026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.658026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.791623 (E_RNA) where: Base-Base interactions energy: -216.261 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.255 local terms energy: -95.275842 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -20.079 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: 8, replica: 9 ===================================== Write number: 634 Temperature: 0.911111 Total energy: -296.899493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.899493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.996624 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -75.277 Base-Backbone interact. energy: -0.898 local terms energy: -81.654691 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -12.436 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: 6 ===================================== Write number: 634 Temperature: 0.955556 Total energy: -287.525741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.525741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391766 (E_RNA) where: Base-Base interactions energy: -210.079 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.403 local terms energy: -81.139082 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 634 Temperature: 1.000000 Total energy: -268.938407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.938407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.193591 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -87.700 Base-Backbone interact. energy: -1.081 local terms energy: -94.622841 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 635 Temperature: 0.600000 Total energy: -388.707435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.777931 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.575 local terms energy: -119.038077 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -31.877 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: 2 ===================================== Write number: 635 Temperature: 0.644444 Total energy: -349.164377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.164377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.375569 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -85.502 Base-Backbone interact. energy: -2.777 local terms energy: -95.376158 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 635 Temperature: 0.688889 Total energy: -349.559634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.559634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.980010 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -90.235 Base-Backbone interact. energy: -2.187 local terms energy: -94.035721 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -20.155 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: 4, replica: 1 ===================================== Write number: 635 Temperature: 0.733333 Total energy: -340.147920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.167326 (E_RNA) where: Base-Base interactions energy: -248.097 where: short stacking energy: -94.868 Base-Backbone interact. energy: -1.018 local terms energy: -91.052869 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -16.962 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: 3 ===================================== Write number: 635 Temperature: 0.777778 Total energy: -334.541489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.541489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.473121 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.917 local terms energy: -91.645883 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.932 (S_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: 635 Temperature: 0.822222 Total energy: -325.340479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.340479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.188579 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.472 local terms energy: -101.904770 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 7.848 (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: 7 ===================================== Write number: 635 Temperature: 0.866667 Total energy: -303.831953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.831953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.751451 (E_RNA) where: Base-Base interactions energy: -215.004 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.097 local terms energy: -94.650256 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 5.919 (S_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: 635 Temperature: 0.911111 Total energy: -281.489905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.489905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.561798 (E_RNA) where: Base-Base interactions energy: -202.959 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.038 local terms energy: -84.884547 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 635 Temperature: 0.955556 Total energy: -309.473600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.732390 (E_RNA) where: Base-Base interactions energy: -223.682 where: short stacking energy: -88.985 Base-Backbone interact. energy: -1.616 local terms energy: -84.434110 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -12.475 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: 5 ===================================== Write number: 635 Temperature: 1.000000 Total energy: -268.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.509837 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -86.240 Base-Backbone interact. energy: -1.204 local terms energy: -82.122113 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 636 Temperature: 0.600000 Total energy: -393.656354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.656354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.666998 (E_RNA) where: Base-Base interactions energy: -274.063 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.000 local terms energy: -119.603707 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -31.553 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: 636 Temperature: 0.644444 Total energy: -343.782022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.782022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.856773 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.424 local terms energy: -91.065394 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -15.630 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: 4 ===================================== Write number: 636 Temperature: 0.688889 Total energy: -349.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.248480 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -94.979 Base-Backbone interact. energy: -1.554 local terms energy: -88.616297 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 636 Temperature: 0.733333 Total energy: -332.803260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.803260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.912409 (E_RNA) where: Base-Base interactions energy: -236.007 where: short stacking energy: -85.187 Base-Backbone interact. energy: -1.092 local terms energy: -96.556260 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 636 Temperature: 0.777778 Total energy: -337.023795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.023795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.785049 (E_RNA) where: Base-Base interactions energy: -248.639 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.259 local terms energy: -88.887564 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.761 (S_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: 636 Temperature: 0.822222 Total energy: -314.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.710587 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.047 local terms energy: -91.892496 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 636 Temperature: 0.866667 Total energy: -311.746109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.190561 (E_RNA) where: Base-Base interactions energy: -219.366 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.085 local terms energy: -97.740336 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 5.444 (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: 6 ===================================== Write number: 636 Temperature: 0.911111 Total energy: -277.337835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.337835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.307041 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.527 local terms energy: -84.725041 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 636 Temperature: 0.955556 Total energy: -298.295911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.295911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.395663 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -82.536 Base-Backbone interact. energy: 1.301 local terms energy: -83.475927 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -10.961 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: 10, replica: 5 ===================================== Write number: 636 Temperature: 1.000000 Total energy: -266.833907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.833907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.824055 (E_RNA) where: Base-Base interactions energy: -189.236 where: short stacking energy: -81.400 Base-Backbone interact. energy: 0.552 local terms energy: -89.140877 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 10.990 (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: 8 ===================================== Write number: 637 Temperature: 0.600000 Total energy: -392.914382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.914382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.213541 (E_RNA) where: Base-Base interactions energy: -271.449 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.041 local terms energy: -121.824672 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 637 Temperature: 0.644444 Total energy: -353.417495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.417495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692643 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.951 local terms energy: -96.984494 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 637 Temperature: 0.688889 Total energy: -341.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.037397 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -92.933 Base-Backbone interact. energy: -2.247 local terms energy: -95.077790 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -13.854 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: 3 ===================================== Write number: 637 Temperature: 0.733333 Total energy: -333.440179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.440179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.285283 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.869 local terms energy: -93.089893 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -20.653 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: 5, replica: 1 ===================================== Write number: 637 Temperature: 0.777778 Total energy: -340.730171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.867972 (E_RNA) where: Base-Base interactions energy: -248.447 where: short stacking energy: -92.745 Base-Backbone interact. energy: -1.474 local terms energy: -90.947302 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -16.448 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: 7 ===================================== Write number: 637 Temperature: 0.822222 Total energy: -315.649623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.617788 (E_RNA) where: Base-Base interactions energy: -222.953 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.209 local terms energy: -98.455727 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 5.968 (S_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: 637 Temperature: 0.866667 Total energy: -319.007197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.007197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.362102 (E_RNA) where: Base-Base interactions energy: -225.416 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.478 local terms energy: -100.468284 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 7.355 (S_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: 637 Temperature: 0.911111 Total energy: -298.491198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.491198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.519608 (E_RNA) where: Base-Base interactions energy: -213.482 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.355 local terms energy: -84.682020 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -13.457 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: 6 ===================================== Write number: 637 Temperature: 0.955556 Total energy: -267.344909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.344909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.977936 (E_RNA) where: Base-Base interactions energy: -195.924 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.301 local terms energy: -75.519051 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 637 Temperature: 1.000000 Total energy: -256.390675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.390675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219175 (E_RNA) where: Base-Base interactions energy: -180.383 where: short stacking energy: -82.986 Base-Backbone interact. energy: 0.736 local terms energy: -91.572554 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 14.828 (S_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: 638 Temperature: 0.600000 Total energy: -390.078851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.078851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158870 (E_RNA) where: Base-Base interactions energy: -274.995 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.280 local terms energy: -114.884065 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -31.128 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: 4 ===================================== Write number: 638 Temperature: 0.644444 Total energy: -348.253912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507944 (E_RNA) where: Base-Base interactions energy: -258.304 where: short stacking energy: -90.176 Base-Backbone interact. energy: -1.148 local terms energy: -89.317806 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 638 Temperature: 0.688889 Total energy: -347.185529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.185529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.450988 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.804 local terms energy: -89.524825 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -14.887 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: 638 Temperature: 0.733333 Total energy: -328.224914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.224914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880976 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.663 local terms energy: -83.615677 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 638 Temperature: 0.777778 Total energy: -337.030195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.030195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.030195 (E_RNA) where: Base-Base interactions energy: -245.707 where: short stacking energy: -85.439 Base-Backbone interact. energy: -1.521 local terms energy: -89.802519 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -16.915 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: 638 Temperature: 0.822222 Total energy: -307.605093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.605093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626316 (E_RNA) where: Base-Base interactions energy: -217.481 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.990 local terms energy: -95.154581 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 6.021 (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: 9 ===================================== Write number: 638 Temperature: 0.866667 Total energy: -312.975337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.975337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.010759 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -94.169 Base-Backbone interact. energy: -1.222 local terms energy: -77.238782 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -11.749 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: 638 Temperature: 0.911111 Total energy: -325.818815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.818815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.701900 (E_RNA) where: Base-Base interactions energy: -238.220 where: short stacking energy: -101.434 Base-Backbone interact. energy: -0.069 local terms energy: -94.476092 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 638 Temperature: 0.955556 Total energy: -277.754115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692208 (E_RNA) where: Base-Base interactions energy: -191.287 where: short stacking energy: -90.309 Base-Backbone interact. energy: -0.177 local terms energy: -89.598594 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 638 Temperature: 1.000000 Total energy: -259.447864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.447864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.749121 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.077 local terms energy: -92.026601 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 10.301 (S_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: 639 Temperature: 0.600000 Total energy: -394.522615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.522615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.711746 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.630 local terms energy: -116.921146 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -29.976 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: 639 Temperature: 0.644444 Total energy: -348.500868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.500868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.529399 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.708 local terms energy: -91.509711 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -13.236 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: 4 ===================================== Write number: 639 Temperature: 0.688889 Total energy: -332.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.293852 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -83.138 Base-Backbone interact. energy: -1.479 local terms energy: -92.636922 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.358 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: 1 ===================================== Write number: 639 Temperature: 0.733333 Total energy: -335.020648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.020648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182747 (E_RNA) where: Base-Base interactions energy: -241.602 where: short stacking energy: -86.827 Base-Backbone interact. energy: -1.499 local terms energy: -92.081736 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -18.596 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: 5, replica: 3 ===================================== Write number: 639 Temperature: 0.777778 Total energy: -329.117923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.117923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.681218 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -93.273 Base-Backbone interact. energy: 0.027 local terms energy: -78.243601 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 639 Temperature: 0.822222 Total energy: -311.156097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.156097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.101705 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -98.504 Base-Backbone interact. energy: -1.560 local terms energy: -87.710398 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 7.946 (S_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: 0.866667 Total energy: -310.390317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.390317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.449671 (E_RNA) where: Base-Base interactions energy: -225.615 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.729 local terms energy: -84.500254 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 639 Temperature: 0.911111 Total energy: -313.526022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.526022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.898970 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.216 local terms energy: -94.094192 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 8.373 (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: 6 ===================================== Write number: 639 Temperature: 0.955556 Total energy: -290.135794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.135794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.863810 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.513 local terms energy: -95.259256 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 8.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 639 Temperature: 1.000000 Total energy: -260.833860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.833860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.793633 (E_RNA) where: Base-Base interactions energy: -179.207 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.883 local terms energy: -90.703040 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 9.960 (S_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: 640 Temperature: 0.600000 Total energy: -379.289871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170051 (E_RNA) where: Base-Base interactions energy: -262.117 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.003 local terms energy: -118.746797 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 640 Temperature: 0.644444 Total energy: -347.437030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.533483 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.812 local terms energy: -94.174624 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 640 Temperature: 0.688889 Total energy: -350.117502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.117502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.233757 (E_RNA) where: Base-Base interactions energy: -253.832 where: short stacking energy: -88.718 Base-Backbone interact. energy: -1.073 local terms energy: -95.329363 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -17.651 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: 4 ===================================== Write number: 640 Temperature: 0.733333 Total energy: -337.934109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.934109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172010 (E_RNA) where: Base-Base interactions energy: -239.989 where: short stacking energy: -87.746 Base-Backbone interact. energy: -1.269 local terms energy: -96.913575 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -19.867 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: 5, replica: 7 ===================================== Write number: 640 Temperature: 0.777778 Total energy: -313.432177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.104525 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -92.372 Base-Backbone interact. energy: -1.090 local terms energy: -98.961252 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 8.672 (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: 640 Temperature: 0.822222 Total energy: -332.354515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.354515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.152598 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -96.558 Base-Backbone interact. energy: 0.137 local terms energy: -81.670363 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.798 (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: 10 ===================================== Write number: 640 Temperature: 0.866667 Total energy: -313.862318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.862318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.130403 (E_RNA) where: Base-Base interactions energy: -219.240 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.872 local terms energy: -101.179041 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 640 Temperature: 0.911111 Total energy: -302.264946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.264946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.783212 (E_RNA) where: Base-Base interactions energy: -217.951 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.161 local terms energy: -85.650283 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 640 Temperature: 0.955556 Total energy: -277.719532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.129007 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.322 local terms energy: -84.263123 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 6.409 (S_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: 640 Temperature: 1.000000 Total energy: -261.215873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.210413 (E_RNA) where: Base-Base interactions energy: -181.595 where: short stacking energy: -82.277 Base-Backbone interact. energy: 1.469 local terms energy: -90.083672 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 8.995 (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: 8 ===================================== Write number: 641 Temperature: 0.600000 Total energy: -385.358447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.358447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.658847 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.006 local terms energy: -118.823243 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -31.719 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: 2, replica: 1 ===================================== Write number: 641 Temperature: 0.644444 Total energy: -345.572277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.572277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.687394 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -90.120 Base-Backbone interact. energy: -1.546 local terms energy: -95.835978 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -18.616 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: 641 Temperature: 0.688889 Total energy: -340.250566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.250566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.450317 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -98.613 Base-Backbone interact. energy: -1.146 local terms energy: -90.436361 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 641 Temperature: 0.733333 Total energy: -341.302925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.302925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.447790 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -88.794 Base-Backbone interact. energy: -1.220 local terms energy: -88.153221 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -18.938 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: 7 ===================================== Write number: 641 Temperature: 0.777778 Total energy: -315.360380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.360380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.956436 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -88.792 Base-Backbone interact. energy: -0.247 local terms energy: -94.083542 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 6.596 (S_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: 641 Temperature: 0.822222 Total energy: -316.412143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.412143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.839890 (E_RNA) where: Base-Base interactions energy: -223.221 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.331 local terms energy: -100.414808 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 641 Temperature: 0.866667 Total energy: -323.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.231350 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.166 local terms energy: -82.244048 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 641 Temperature: 0.911111 Total energy: -290.441920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.441920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.164588 (E_RNA) where: Base-Base interactions energy: -222.198 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.073 local terms energy: -74.023927 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 641 Temperature: 0.955556 Total energy: -300.623782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.623782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.796857 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.342 local terms energy: -79.602839 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 641 Temperature: 1.000000 Total energy: -279.588831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.588831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.282735 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -97.497 Base-Backbone interact. energy: -1.640 local terms energy: -86.882295 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 9.694 (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: 8 ===================================== Write number: 642 Temperature: 0.600000 Total energy: -389.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393572 (E_RNA) where: Base-Base interactions energy: -273.598 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.002 local terms energy: -115.793785 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -31.727 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: 642 Temperature: 0.644444 Total energy: -341.360662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.366784 (E_RNA) where: Base-Base interactions energy: -249.380 where: short stacking energy: -80.609 Base-Backbone interact. energy: -1.124 local terms energy: -90.862329 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -14.142 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: 4 ===================================== Write number: 642 Temperature: 0.688889 Total energy: -346.857247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270292 (E_RNA) where: Base-Base interactions energy: -252.976 where: short stacking energy: -91.618 Base-Backbone interact. energy: -1.072 local terms energy: -93.222481 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -19.381 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: 4, replica: 2 ===================================== Write number: 642 Temperature: 0.733333 Total energy: -336.015590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.015590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.145589 (E_RNA) where: Base-Base interactions energy: -241.236 where: short stacking energy: -88.946 Base-Backbone interact. energy: -1.274 local terms energy: -93.954567 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 642 Temperature: 0.777778 Total energy: -323.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967158 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.007 local terms energy: -89.680254 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 642 Temperature: 0.822222 Total energy: -310.625005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.625005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.227151 (E_RNA) where: Base-Base interactions energy: -221.899 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.222 local terms energy: -96.106709 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -19.031 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: 3 ===================================== Write number: 642 Temperature: 0.866667 Total energy: -330.785040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.785040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294712 (E_RNA) where: Base-Base interactions energy: -242.178 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.802 local terms energy: -89.036789 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 642 Temperature: 0.911111 Total energy: -283.521237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.450193 (E_RNA) where: Base-Base interactions energy: -198.646 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.376 local terms energy: -89.428158 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 4.929 (S_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: 642 Temperature: 0.955556 Total energy: -320.419479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.419479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657997 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -86.377 Base-Backbone interact. energy: -0.127 local terms energy: -85.521938 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 642 Temperature: 1.000000 Total energy: -270.971944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.971944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.495329 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.614 local terms energy: -85.258194 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 9.523 (S_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: 643 Temperature: 0.600000 Total energy: -395.770450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.770450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.832107 (E_RNA) where: Base-Base interactions energy: -281.458 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.000 local terms energy: -114.374223 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -32.397 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: 4 ===================================== Write number: 643 Temperature: 0.644444 Total energy: -354.474091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.474091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.790343 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -95.600 Base-Backbone interact. energy: -1.163 local terms energy: -97.965054 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -21.258 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: 3, replica: 1 ===================================== Write number: 643 Temperature: 0.688889 Total energy: -341.596763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.596763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.779464 (E_RNA) where: Base-Base interactions energy: -248.386 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.905 local terms energy: -92.487860 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -15.235 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: 643 Temperature: 0.733333 Total energy: -344.315254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.315254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.494804 (E_RNA) where: Base-Base interactions energy: -252.821 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.258 local terms energy: -91.416163 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -15.137 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: 643 Temperature: 0.777778 Total energy: -324.437409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.437409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.893926 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.007 local terms energy: -96.856574 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 7.457 (S_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: 643 Temperature: 0.822222 Total energy: -319.853727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.419135 (E_RNA) where: Base-Base interactions energy: -239.797 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.799 local terms energy: -80.885275 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 643 Temperature: 0.866667 Total energy: -310.066722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.066722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.647474 (E_RNA) where: Base-Base interactions energy: -221.779 where: short stacking energy: -86.367 Base-Backbone interact. energy: 1.685 local terms energy: -97.553867 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 7.581 (S_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: 643 Temperature: 0.911111 Total energy: -280.397254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.397254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.212828 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -77.915 Base-Backbone interact. energy: 0.608 local terms energy: -82.759078 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 643 Temperature: 0.955556 Total energy: -310.151469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.151469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.292583 (E_RNA) where: Base-Base interactions energy: -223.849 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.228 local terms energy: -86.215675 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -14.585 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: 5 ===================================== Write number: 643 Temperature: 1.000000 Total energy: -278.700010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.700010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.290722 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -86.825 Base-Backbone interact. energy: 0.056 local terms energy: -86.709430 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 644 Temperature: 0.600000 Total energy: -391.250727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.250727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333007 (E_RNA) where: Base-Base interactions energy: -274.016 where: short stacking energy: -118.950 Base-Backbone interact. energy: -0.002 local terms energy: -117.315101 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -32.542 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: 4 ===================================== Write number: 644 Temperature: 0.644444 Total energy: -360.381019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.381019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.468104 (E_RNA) where: Base-Base interactions energy: -265.344 where: short stacking energy: -93.326 Base-Backbone interact. energy: -1.190 local terms energy: -93.933999 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -19.142 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: 1 ===================================== Write number: 644 Temperature: 0.688889 Total energy: -342.121899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.121899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136321 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -89.038 Base-Backbone interact. energy: -1.732 local terms energy: -92.014857 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -14.958 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: 2 ===================================== Write number: 644 Temperature: 0.733333 Total energy: -339.085881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.085881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.302100 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -91.105 Base-Backbone interact. energy: -1.138 local terms energy: -95.331801 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 644 Temperature: 0.777778 Total energy: -323.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.916637 (E_RNA) where: Base-Base interactions energy: -238.789 where: short stacking energy: -91.014 Base-Backbone interact. energy: -1.286 local terms energy: -84.104188 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 644 Temperature: 0.822222 Total energy: -327.983481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.983481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.750556 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.515 local terms energy: -108.741366 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -27.242 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: 7, replica: 7 ===================================== Write number: 644 Temperature: 0.866667 Total energy: -291.348357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.348357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651153 (E_RNA) where: Base-Base interactions energy: -208.322 where: short stacking energy: -80.718 Base-Backbone interact. energy: -0.148 local terms energy: -90.181697 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.235 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: 6 ===================================== Write number: 644 Temperature: 0.911111 Total energy: -283.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.610197 (E_RNA) where: Base-Base interactions energy: -211.357 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.042 local terms energy: -77.314877 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 644 Temperature: 0.955556 Total energy: -307.347407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.347407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560606 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.438 local terms energy: -78.652939 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 644 Temperature: 1.000000 Total energy: -282.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721408 (E_RNA) where: Base-Base interactions energy: -197.531 where: short stacking energy: -88.855 Base-Backbone interact. energy: -1.374 local terms energy: -92.864625 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 645 Temperature: 0.600000 Total energy: -392.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.700429 (E_RNA) where: Base-Base interactions energy: -273.032 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.166 local terms energy: -119.642184 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 645 Temperature: 0.644444 Total energy: -340.534249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608848 (E_RNA) where: Base-Base interactions energy: -242.651 where: short stacking energy: -90.996 Base-Backbone interact. energy: -1.716 local terms energy: -96.263425 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.075 (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: 4 ===================================== Write number: 645 Temperature: 0.688889 Total energy: -354.165672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.165672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.442347 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -91.083 Base-Backbone interact. energy: -1.067 local terms energy: -92.597500 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -20.443 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: 2 ===================================== Write number: 645 Temperature: 0.733333 Total energy: -345.156623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.156623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.181800 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.907 local terms energy: -92.929736 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -16.387 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: 3 ===================================== Write number: 645 Temperature: 0.777778 Total energy: -325.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.824439 (E_RNA) where: Base-Base interactions energy: -241.971 where: short stacking energy: -93.498 Base-Backbone interact. energy: -1.303 local terms energy: -83.776381 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 645 Temperature: 0.822222 Total energy: -326.200647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.200647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.344069 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.753 local terms energy: -94.460934 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 8.143 (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: 7 ===================================== Write number: 645 Temperature: 0.866667 Total energy: -297.555534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.555534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.730679 (E_RNA) where: Base-Base interactions energy: -217.129 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.221 local terms energy: -88.380375 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 8.175 (S_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: 0.911111 Total energy: -306.474255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.474255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507727 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.630 local terms energy: -74.768774 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 645 Temperature: 0.955556 Total energy: -284.736566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.736566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.668832 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.182 local terms energy: -82.731696 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 645 Temperature: 1.000000 Total energy: -283.263247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.263247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.937982 (E_RNA) where: Base-Base interactions energy: -198.318 where: short stacking energy: -87.817 Base-Backbone interact. energy: -1.256 local terms energy: -92.548730 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 646 Temperature: 0.600000 Total energy: -392.675346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.675346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.802144 (E_RNA) where: Base-Base interactions energy: -275.656 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.238 local terms energy: -116.907584 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -29.797 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: 1 ===================================== Write number: 646 Temperature: 0.644444 Total energy: -345.542415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.542415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.685288 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.995 local terms energy: -97.192367 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -18.039 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: 646 Temperature: 0.688889 Total energy: -349.148749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.148749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261563 (E_RNA) where: Base-Base interactions energy: -253.021 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.530 local terms energy: -95.710766 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -16.149 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: 4 ===================================== Write number: 646 Temperature: 0.733333 Total energy: -342.056995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.056995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.162538 (E_RNA) where: Base-Base interactions energy: -250.032 where: short stacking energy: -90.916 Base-Backbone interact. energy: -0.864 local terms energy: -91.267011 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -17.364 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: 10 ===================================== Write number: 646 Temperature: 0.777778 Total energy: -329.240168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.240168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.488497 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.003 local terms energy: -99.139843 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 10.248 (S_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: 646 Temperature: 0.822222 Total energy: -322.285789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.285789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.167430 (E_RNA) where: Base-Base interactions energy: -239.537 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.410 local terms energy: -84.278361 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 646 Temperature: 0.866667 Total energy: -314.613299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.613299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.901275 (E_RNA) where: Base-Base interactions energy: -223.403 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.880 local terms energy: -90.619098 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -12.678 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: 8, replica: 7 ===================================== Write number: 646 Temperature: 0.911111 Total energy: -289.744214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.744214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.997476 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -82.490 Base-Backbone interact. energy: -0.306 local terms energy: -96.863559 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 9.253 (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: 646 Temperature: 0.955556 Total energy: -279.058836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.976431 (E_RNA) where: Base-Base interactions energy: -200.232 where: short stacking energy: -77.819 Base-Backbone interact. energy: -0.457 local terms energy: -83.421116 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 646 Temperature: 1.000000 Total energy: -275.364979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.364979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.929810 (E_RNA) where: Base-Base interactions energy: -193.106 where: short stacking energy: -85.973 Base-Backbone interact. energy: 0.382 local terms energy: -91.205929 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -20.859 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: 1, replica: 8 ===================================== Write number: 647 Temperature: 0.600000 Total energy: -389.549486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.549486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.572328 (E_RNA) where: Base-Base interactions energy: -275.335 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.453 local terms energy: -113.788731 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 647 Temperature: 0.644444 Total energy: -346.016765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.016765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.041651 (E_RNA) where: Base-Base interactions energy: -244.270 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.944 local terms energy: -100.827874 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -18.041 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: 2 ===================================== Write number: 647 Temperature: 0.688889 Total energy: -346.315589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.315589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367563 (E_RNA) where: Base-Base interactions energy: -248.168 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.436 local terms energy: -97.764124 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -18.649 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: 4 ===================================== Write number: 647 Temperature: 0.733333 Total energy: -346.333776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.333776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.420704 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -90.520 Base-Backbone interact. energy: -1.288 local terms energy: -93.051634 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 647 Temperature: 0.777778 Total energy: -333.929640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.929640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.195262 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -102.650 Base-Backbone interact. energy: -0.193 local terms energy: -100.248157 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -27.075 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: 6, replica: 9 ===================================== Write number: 647 Temperature: 0.822222 Total energy: -319.381832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.381832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456409 (E_RNA) where: Base-Base interactions energy: -231.190 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.478 local terms energy: -87.789051 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -14.400 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: 3 ===================================== Write number: 647 Temperature: 0.866667 Total energy: -317.626797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.626797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.430629 (E_RNA) where: Base-Base interactions energy: -244.117 where: short stacking energy: -93.613 Base-Backbone interact. energy: 1.814 local terms energy: -76.587467 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 647 Temperature: 0.911111 Total energy: -291.889995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.739355 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.879 local terms energy: -91.900156 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 6.849 (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: 6 ===================================== Write number: 647 Temperature: 0.955556 Total energy: -274.562885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.562885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.222544 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -81.924 Base-Backbone interact. energy: 0.092 local terms energy: -81.101153 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 7.660 (S_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: 1.000000 Total energy: -284.959433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.959433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.680307 (E_RNA) where: Base-Base interactions energy: -202.690 where: short stacking energy: -91.332 Base-Backbone interact. energy: -1.090 local terms energy: -89.900537 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -20.979 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: 1, replica: 8 ===================================== Write number: 648 Temperature: 0.600000 Total energy: -394.246918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.246918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.289579 (E_RNA) where: Base-Base interactions energy: -280.533 where: short stacking energy: -122.380 Base-Backbone interact. energy: -0.164 local terms energy: -113.592174 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -30.763 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: 648 Temperature: 0.644444 Total energy: -344.964300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.964300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964300 (E_RNA) where: Base-Base interactions energy: -244.212 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.481 local terms energy: -100.584408 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 648 Temperature: 0.688889 Total energy: -349.110142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.110142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224781 (E_RNA) where: Base-Base interactions energy: -255.488 where: short stacking energy: -96.083 Base-Backbone interact. energy: 0.495 local terms energy: -94.232372 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -17.586 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: 4 ===================================== Write number: 648 Temperature: 0.733333 Total energy: -348.887876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.887876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.071340 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -88.393 Base-Backbone interact. energy: 0.050 local terms energy: -92.118560 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 648 Temperature: 0.777778 Total energy: -333.156992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.156992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.757008 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.367 local terms energy: -104.806831 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 6.600 (S_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: 648 Temperature: 0.822222 Total energy: -320.292177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.386723 (E_RNA) where: Base-Base interactions energy: -236.503 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.384 local terms energy: -84.613769 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 648 Temperature: 0.866667 Total energy: -323.663007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.663007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.681872 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -92.329 Base-Backbone interact. energy: -1.221 local terms energy: -89.870100 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 648 Temperature: 0.911111 Total energy: -278.708316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.708316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.505085 (E_RNA) where: Base-Base interactions energy: -210.063 where: short stacking energy: -79.994 Base-Backbone interact. energy: -0.331 local terms energy: -77.111740 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 8.797 (S_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: 0.955556 Total energy: -279.565249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993288 (E_RNA) where: Base-Base interactions energy: -196.837 where: short stacking energy: -86.396 Base-Backbone interact. energy: -0.932 local terms energy: -91.225022 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 9.428 (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: 6 ===================================== Write number: 648 Temperature: 1.000000 Total energy: -276.997366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.997366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.037696 (E_RNA) where: Base-Base interactions energy: -200.987 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.110 local terms energy: -84.941122 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 9.040 (S_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: 649 Temperature: 0.600000 Total energy: -389.593035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.593035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628109 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.000 local terms energy: -116.177334 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -28.994 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: 649 Temperature: 0.644444 Total energy: -347.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203442 (E_RNA) where: Base-Base interactions energy: -248.950 where: short stacking energy: -94.885 Base-Backbone interact. energy: -1.313 local terms energy: -96.940427 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -15.482 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: 1 ===================================== Write number: 649 Temperature: 0.688889 Total energy: -338.919024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.919024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.048555 (E_RNA) where: Base-Base interactions energy: -239.204 where: short stacking energy: -78.477 Base-Backbone interact. energy: -0.098 local terms energy: -99.746632 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -18.037 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: 4 ===================================== Write number: 649 Temperature: 0.733333 Total energy: -346.467752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.467752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.775281 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -88.752 Base-Backbone interact. energy: -1.156 local terms energy: -91.009999 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 649 Temperature: 0.777778 Total energy: -333.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.265492 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.011 local terms energy: -104.169918 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 6.556 (S_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: 649 Temperature: 0.822222 Total energy: -325.192646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372853 (E_RNA) where: Base-Base interactions energy: -246.275 where: short stacking energy: -105.104 Base-Backbone interact. energy: 0.369 local terms energy: -80.466096 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 1.180 (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: 9 ===================================== Write number: 649 Temperature: 0.866667 Total energy: -311.767557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.767557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.864605 (E_RNA) where: Base-Base interactions energy: -230.588 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.827 local terms energy: -81.566963 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 649 Temperature: 0.911111 Total energy: -299.245942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.245942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.198720 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.559 local terms energy: -102.137308 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 8.953 (S_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: 649 Temperature: 0.955556 Total energy: -278.287676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.329664 (E_RNA) where: Base-Base interactions energy: -196.862 where: short stacking energy: -69.983 Base-Backbone interact. energy: -1.206 local terms energy: -88.261434 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -16.806 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: 10, replica: 6 ===================================== Write number: 649 Temperature: 1.000000 Total energy: -278.337431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.815435 (E_RNA) where: Base-Base interactions energy: -209.092 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.325 local terms energy: -77.890275 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 650 Temperature: 0.600000 Total energy: -388.388013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.397507 (E_RNA) where: Base-Base interactions energy: -272.074 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.000 local terms energy: -116.322920 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -29.751 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: 2 ===================================== Write number: 650 Temperature: 0.644444 Total energy: -349.036927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.036927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.195477 (E_RNA) where: Base-Base interactions energy: -256.198 where: short stacking energy: -99.366 Base-Backbone interact. energy: -1.176 local terms energy: -92.267460 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 650 Temperature: 0.688889 Total energy: -350.143209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277495 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -87.189 Base-Backbone interact. energy: -1.217 local terms energy: -96.592843 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -18.452 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: 4, replica: 1 ===================================== Write number: 650 Temperature: 0.733333 Total energy: -329.386400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.386400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.435033 (E_RNA) where: Base-Base interactions energy: -237.952 where: short stacking energy: -81.777 Base-Backbone interact. energy: -1.357 local terms energy: -90.125847 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -16.991 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: 650 Temperature: 0.777778 Total energy: -341.139364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.435243 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.021 local terms energy: -104.731104 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -26.456 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: 6, replica: 3 ===================================== Write number: 650 Temperature: 0.822222 Total energy: -335.567645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.348483 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -96.602 Base-Backbone interact. energy: -1.363 local terms energy: -90.762948 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 650 Temperature: 0.866667 Total energy: -317.880129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.880129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.975609 (E_RNA) where: Base-Base interactions energy: -232.104 where: short stacking energy: -93.067 Base-Backbone interact. energy: -0.639 local terms energy: -86.514721 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 650 Temperature: 0.911111 Total energy: -302.190187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.190187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.177411 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -98.461 Base-Backbone interact. energy: -0.940 local terms energy: -95.149680 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 8.987 (S_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: 650 Temperature: 0.955556 Total energy: -289.132980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.132980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.976499 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.281 local terms energy: -76.630956 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 3.844 (S_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: 650 Temperature: 1.000000 Total energy: -276.339454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.851522 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.333 local terms energy: -85.291327 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 13.512 (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: 8 ===================================== Write number: 651 Temperature: 0.600000 Total energy: -394.746609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.756641 (E_RNA) where: Base-Base interactions energy: -280.469 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.000 local terms energy: -114.287460 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -30.613 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: 4 ===================================== Write number: 651 Temperature: 0.644444 Total energy: -352.256841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.256841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.434381 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -91.848 Base-Backbone interact. energy: -1.511 local terms energy: -88.909788 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 651 Temperature: 0.688889 Total energy: -356.437419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.437419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.500990 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -99.369 Base-Backbone interact. energy: -0.575 local terms energy: -97.189107 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 651 Temperature: 0.733333 Total energy: -342.831633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.831633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.921380 (E_RNA) where: Base-Base interactions energy: -243.344 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.134 local terms energy: -106.442785 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 7.090 (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: 1 ===================================== Write number: 651 Temperature: 0.777778 Total energy: -329.385062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.385062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.534494 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -83.985 Base-Backbone interact. energy: -1.941 local terms energy: -101.239999 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -17.039 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: 9 ===================================== Write number: 651 Temperature: 0.822222 Total energy: -324.485769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.485769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.687046 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -92.882 Base-Backbone interact. energy: -1.128 local terms energy: -86.136404 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -16.747 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: 3 ===================================== Write number: 651 Temperature: 0.866667 Total energy: -332.388032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.388032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.200294 (E_RNA) where: Base-Base interactions energy: -244.870 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.533 local terms energy: -88.845592 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 651 Temperature: 0.911111 Total energy: -285.532611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.532611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.470251 (E_RNA) where: Base-Base interactions energy: -210.871 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.214 local terms energy: -78.385905 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 3.938 (S_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: 651 Temperature: 0.955556 Total energy: -287.813510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.813510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.604853 (E_RNA) where: Base-Base interactions energy: -196.035 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.737 local terms energy: -99.832309 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 8.791 (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: 7 ===================================== Write number: 651 Temperature: 1.000000 Total energy: -287.868974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.868974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.270624 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.494 local terms energy: -83.263376 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 9.402 (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: 8 ===================================== Write number: 652 Temperature: 0.600000 Total energy: -387.158700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.158700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.324141 (E_RNA) where: Base-Base interactions energy: -273.000 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.587 local terms energy: -113.736740 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -28.710 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: 4 ===================================== Write number: 652 Temperature: 0.644444 Total energy: -351.344741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.344741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588528 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.265 local terms energy: -95.362392 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 652 Temperature: 0.688889 Total energy: -347.502777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.502777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.089564 (E_RNA) where: Base-Base interactions energy: -248.592 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.837 local terms energy: -103.660319 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 5.587 (S_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: 652 Temperature: 0.733333 Total energy: -342.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.409736 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.453 local terms energy: -90.373388 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -17.468 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: 652 Temperature: 0.777778 Total energy: -328.830242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.902796 (E_RNA) where: Base-Base interactions energy: -237.835 where: short stacking energy: -92.532 Base-Backbone interact. energy: -0.186 local terms energy: -90.881621 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -17.968 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: 1 ===================================== Write number: 652 Temperature: 0.822222 Total energy: -316.005038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.005038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.167536 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -78.810 Base-Backbone interact. energy: -2.104 local terms energy: -94.510727 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -20.676 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: 3 ===================================== Write number: 652 Temperature: 0.866667 Total energy: -329.168911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.168911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.839255 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -97.182 Base-Backbone interact. energy: 0.874 local terms energy: -89.884300 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.670 (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: 6 ===================================== Write number: 652 Temperature: 0.911111 Total energy: -281.566168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.011733 (E_RNA) where: Base-Base interactions energy: -204.443 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.450 local terms energy: -80.142782 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 652 Temperature: 0.955556 Total energy: -273.539918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.208666 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -74.851 Base-Backbone interact. energy: -0.612 local terms energy: -80.944848 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 12.669 (S_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: 652 Temperature: 1.000000 Total energy: -276.087858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.087858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728725 (E_RNA) where: Base-Base interactions energy: -190.917 where: short stacking energy: -78.838 Base-Backbone interact. energy: -1.090 local terms energy: -93.721347 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 9.641 (S_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: 653 Temperature: 0.600000 Total energy: -393.018349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.018349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.053501 (E_RNA) where: Base-Base interactions energy: -271.455 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.001 local terms energy: -121.598347 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -31.099 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: 10 ===================================== Write number: 653 Temperature: 0.644444 Total energy: -348.598191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.811326 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.003 local terms energy: -106.663355 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 6.213 (S_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: 653 Temperature: 0.688889 Total energy: -355.609774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.609774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.652382 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -88.223 Base-Backbone interact. energy: -1.437 local terms energy: -93.621738 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 653 Temperature: 0.733333 Total energy: -344.283735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.283735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380385 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.532 local terms energy: -91.820257 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 653 Temperature: 0.777778 Total energy: -324.777120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.777120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.785048 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.605 local terms energy: -87.000893 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 653 Temperature: 0.822222 Total energy: -328.608595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.608595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.668407 (E_RNA) where: Base-Base interactions energy: -235.727 where: short stacking energy: -86.357 Base-Backbone interact. energy: -1.966 local terms energy: -90.975830 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -19.363 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: 7, replica: 3 ===================================== Write number: 653 Temperature: 0.866667 Total energy: -330.012230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.013979 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.530 local terms energy: -89.186179 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 653 Temperature: 0.911111 Total energy: -278.633787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.633787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.424407 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.529 local terms energy: -76.076069 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 7.791 (S_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: 653 Temperature: 0.955556 Total energy: -280.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.170850 (E_RNA) where: Base-Base interactions energy: -209.162 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.841 local terms energy: -73.168664 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 3.114 (S_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: 653 Temperature: 1.000000 Total energy: -283.975760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.662356 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.779 local terms energy: -94.756531 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -23.963 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: 8 ===================================== Write number: 654 Temperature: 0.600000 Total energy: -388.797662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866356 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.043 local terms energy: -116.003821 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 654 Temperature: 0.644444 Total energy: -344.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.464180 (E_RNA) where: Base-Base interactions energy: -244.832 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.207 local terms energy: -106.425251 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 7.268 (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: 2 ===================================== Write number: 654 Temperature: 0.688889 Total energy: -340.556149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.556149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.778675 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.557 local terms energy: -86.250752 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 654 Temperature: 0.733333 Total energy: -354.714167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.714167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.825049 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -92.089 Base-Backbone interact. energy: -1.307 local terms energy: -100.997803 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.111 (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: 654 Temperature: 0.777778 Total energy: -328.422982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.422982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520673 (E_RNA) where: Base-Base interactions energy: -235.219 where: short stacking energy: -88.625 Base-Backbone interact. energy: -1.165 local terms energy: -92.137113 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -19.344 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: 6, replica: 9 ===================================== Write number: 654 Temperature: 0.822222 Total energy: -313.678620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.957619 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.892 local terms energy: -84.195279 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 654 Temperature: 0.866667 Total energy: -326.721044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.721044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271022 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.377 local terms energy: -84.734659 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 654 Temperature: 0.911111 Total energy: -284.699444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.699444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.148376 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.382 local terms energy: -88.645102 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 9.449 (S_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: 654 Temperature: 0.955556 Total energy: -274.648378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.648378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.368825 (E_RNA) where: Base-Base interactions energy: -194.466 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.926 local terms energy: -83.017039 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 654 Temperature: 1.000000 Total energy: -276.319173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.319173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.149314 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -82.041 Base-Backbone interact. energy: -1.254 local terms energy: -92.901986 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 8.830 (S_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: 655 Temperature: 0.600000 Total energy: -389.482673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.482673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555413 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.289 local terms energy: -115.079205 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -30.856 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: 10 ===================================== Write number: 655 Temperature: 0.644444 Total energy: -345.059611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.059611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.302136 (E_RNA) where: Base-Base interactions energy: -245.478 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.707 local terms energy: -106.117168 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 7.243 (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: 655 Temperature: 0.688889 Total energy: -345.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892746 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -98.681 Base-Backbone interact. energy: -0.498 local terms energy: -88.176546 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 655 Temperature: 0.733333 Total energy: -333.468606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.468606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.546882 (E_RNA) where: Base-Base interactions energy: -237.459 where: short stacking energy: -89.883 Base-Backbone interact. energy: -1.263 local terms energy: -94.824122 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -18.156 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: 4 ===================================== Write number: 655 Temperature: 0.777778 Total energy: -345.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.878874 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -87.944 Base-Backbone interact. energy: -1.295 local terms energy: -92.169425 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 655 Temperature: 0.822222 Total energy: -326.530286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.530286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.366166 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.451 local terms energy: -91.533735 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 655 Temperature: 0.866667 Total energy: -314.985228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.985228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.181079 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.460 local terms energy: -85.437409 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 655 Temperature: 0.911111 Total energy: -271.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917712 (E_RNA) where: Base-Base interactions energy: -198.151 where: short stacking energy: -78.251 Base-Backbone interact. energy: 1.140 local terms energy: -81.683842 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 655 Temperature: 0.955556 Total energy: -282.295146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.295146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.348106 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.397 local terms energy: -87.079863 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 10.053 (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: 5 ===================================== Write number: 655 Temperature: 1.000000 Total energy: -267.084603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.084603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.276704 (E_RNA) where: Base-Base interactions energy: -182.308 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.143 local terms energy: -93.826480 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 9.192 (S_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: 656 Temperature: 0.600000 Total energy: -393.981479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.135713 (E_RNA) where: Base-Base interactions energy: -278.965 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.004 local terms energy: -115.308994 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 656 Temperature: 0.644444 Total energy: -344.001243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.001243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.769988 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.041 local terms energy: -108.416253 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 6.769 (S_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: 656 Temperature: 0.688889 Total energy: -348.011683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.011683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.475574 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -96.509 Base-Backbone interact. energy: -1.022 local terms energy: -97.132998 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 656 Temperature: 0.733333 Total energy: -328.623146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.623146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.693682 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -81.839 Base-Backbone interact. energy: 0.825 local terms energy: -98.424359 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -16.346 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: 3 ===================================== Write number: 656 Temperature: 0.777778 Total energy: -334.583906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.583906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.608343 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.540 local terms energy: -88.323884 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 656 Temperature: 0.822222 Total energy: -338.611439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.611439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.712178 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.252 local terms energy: -93.079629 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.101 (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: 9 ===================================== Write number: 656 Temperature: 0.866667 Total energy: -323.624374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.624374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.991439 (E_RNA) where: Base-Base interactions energy: -237.248 where: short stacking energy: -89.693 Base-Backbone interact. energy: -0.984 local terms energy: -86.912987 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 656 Temperature: 0.911111 Total energy: -268.136411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.136411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.160419 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -77.095 Base-Backbone interact. energy: 0.193 local terms energy: -69.089276 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -6.470 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: 9, replica: 5 ===================================== Write number: 656 Temperature: 0.955556 Total energy: -266.635968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.635968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.694270 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.463 local terms energy: -95.745140 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 656 Temperature: 1.000000 Total energy: -278.992814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.605541 (E_RNA) where: Base-Base interactions energy: -201.395 where: short stacking energy: -76.836 Base-Backbone interact. energy: -1.529 local terms energy: -84.681897 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -17.370 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: 1, replica: 8 ===================================== Write number: 657 Temperature: 0.600000 Total energy: -394.838262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.849757 (E_RNA) where: Base-Base interactions energy: -278.652 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.008 local terms energy: -116.190269 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -28.903 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: 657 Temperature: 0.644444 Total energy: -350.981441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.981441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.019617 (E_RNA) where: Base-Base interactions energy: -260.552 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.822 local terms energy: -90.057941 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 657 Temperature: 0.688889 Total energy: -342.251408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.251408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.946507 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.228 local terms energy: -107.039707 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 6.695 (S_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: 657 Temperature: 0.733333 Total energy: -335.199554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199554 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.485 local terms energy: -93.178079 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -16.298 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: 657 Temperature: 0.777778 Total energy: -337.799010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.799010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756935 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -98.003 Base-Backbone interact. energy: -1.021 local terms energy: -90.051107 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 657 Temperature: 0.822222 Total energy: -329.843263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.843263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.960872 (E_RNA) where: Base-Base interactions energy: -237.752 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.403 local terms energy: -92.827724 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 657 Temperature: 0.866667 Total energy: -321.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486251 (E_RNA) where: Base-Base interactions energy: -237.446 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.781 local terms energy: -83.260062 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -15.144 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: 657 Temperature: 0.911111 Total energy: -290.429116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.429116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.070158 (E_RNA) where: Base-Base interactions energy: -201.520 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.361 local terms energy: -98.973753 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 657 Temperature: 0.955556 Total energy: -265.554988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.554988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.204090 (E_RNA) where: Base-Base interactions energy: -193.954 where: short stacking energy: -71.837 Base-Backbone interact. energy: -1.137 local terms energy: -73.113602 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 2.649 (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: 7 ===================================== Write number: 657 Temperature: 1.000000 Total energy: -279.443494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.443494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.820215 (E_RNA) where: Base-Base interactions energy: -203.025 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.606 local terms energy: -85.189495 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 9.377 (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: 8 ===================================== Write number: 658 Temperature: 0.600000 Total energy: -388.961031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.961031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.052956 (E_RNA) where: Base-Base interactions energy: -275.223 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.124 local terms energy: -114.800577 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 658 Temperature: 0.644444 Total energy: -345.652246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.652246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.805691 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.343 local terms energy: -94.444253 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -15.653 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: 658 Temperature: 0.688889 Total energy: -346.899796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.763228 (E_RNA) where: Base-Base interactions energy: -242.662 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.332 local terms energy: -110.769262 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 6.863 (S_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: 658 Temperature: 0.733333 Total energy: -337.789198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.789198 (E_RNA) where: Base-Base interactions energy: -241.503 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.168 local terms energy: -96.118360 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -17.100 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: 5, replica: 3 ===================================== Write number: 658 Temperature: 0.777778 Total energy: -333.832193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.832193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.833292 (E_RNA) where: Base-Base interactions energy: -240.655 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.247 local terms energy: -94.221856 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 1.001 (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: 9 ===================================== Write number: 658 Temperature: 0.822222 Total energy: -322.105760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.105760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.120893 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.725 local terms energy: -85.136796 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 658 Temperature: 0.866667 Total energy: -292.196017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.196017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.375961 (E_RNA) where: Base-Base interactions energy: -205.171 where: short stacking energy: -92.845 Base-Backbone interact. energy: -0.776 local terms energy: -94.943215 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 8.180 (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: 4 ===================================== Write number: 658 Temperature: 0.911111 Total energy: -320.261602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.261602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.356298 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -85.832 Base-Backbone interact. energy: -1.176 local terms energy: -87.258244 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 658 Temperature: 0.955556 Total energy: -288.696108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.696108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.987628 (E_RNA) where: Base-Base interactions energy: -198.103 where: short stacking energy: -69.997 Base-Backbone interact. energy: -1.000 local terms energy: -98.884891 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 9.292 (S_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: 658 Temperature: 1.000000 Total energy: -276.015132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.015132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195877 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.260 local terms energy: -74.210986 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 2.181 (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: 8 ===================================== Write number: 659 Temperature: 0.600000 Total energy: -395.463302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.463302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.546632 (E_RNA) where: Base-Base interactions energy: -278.363 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.041 local terms energy: -118.169795 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 659 Temperature: 0.644444 Total energy: -349.297103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.297103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.781244 (E_RNA) where: Base-Base interactions energy: -245.373 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.584 local terms energy: -109.824555 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -27.212 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: 3, replica: 2 ===================================== Write number: 659 Temperature: 0.688889 Total energy: -342.056318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.056318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156001 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.515 local terms energy: -92.603822 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 659 Temperature: 0.733333 Total energy: -337.721064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.721064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.721064 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.159 local terms energy: -95.814052 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -17.122 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: 659 Temperature: 0.777778 Total energy: -332.149664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.149664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434122 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.387 local terms energy: -91.602763 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 659 Temperature: 0.822222 Total energy: -329.701529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.701529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.701529 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.917 local terms energy: -89.760848 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.147 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: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 659 Temperature: 0.866667 Total energy: -283.339534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.339534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.461432 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -84.119 Base-Backbone interact. energy: 0.012 local terms energy: -93.744945 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 8.122 (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: 4 ===================================== Write number: 659 Temperature: 0.911111 Total energy: -328.372862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.692630 (E_RNA) where: Base-Base interactions energy: -237.803 where: short stacking energy: -89.122 Base-Backbone interact. energy: -1.728 local terms energy: -89.161528 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -18.693 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: 9, replica: 7 ===================================== Write number: 659 Temperature: 0.955556 Total energy: -285.344342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.344342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.746216 (E_RNA) where: Base-Base interactions energy: -214.321 where: short stacking energy: -80.421 Base-Backbone interact. energy: -1.311 local terms energy: -79.114288 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 9.402 (S_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: 659 Temperature: 1.000000 Total energy: -275.353999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.353999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.697913 (E_RNA) where: Base-Base interactions energy: -195.350 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.286 local terms energy: -83.061700 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 3.344 (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: 8 ===================================== Write number: 660 Temperature: 0.600000 Total energy: -394.289005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.289005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333979 (E_RNA) where: Base-Base interactions energy: -283.790 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.043 local terms energy: -112.083106 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 660 Temperature: 0.644444 Total energy: -353.279555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.025494 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.177 local terms energy: -106.066377 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -26.172 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: 3, replica: 1 ===================================== Write number: 660 Temperature: 0.688889 Total energy: -331.550223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.550223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.622415 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.304 local terms energy: -98.282095 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 660 Temperature: 0.733333 Total energy: -332.892771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.892771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.684267 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -93.213 Base-Backbone interact. energy: -1.107 local terms energy: -89.200344 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -13.046 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: 5, replica: 9 ===================================== Write number: 660 Temperature: 0.777778 Total energy: -325.656231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.656231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.727218 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.653 local terms energy: -92.147704 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 660 Temperature: 0.822222 Total energy: -334.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304314 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.388 local terms energy: -88.178920 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 660 Temperature: 0.866667 Total energy: -317.963701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.963701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.130668 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -84.585 Base-Backbone interact. energy: -1.718 local terms energy: -79.492584 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.167 (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: 660 Temperature: 0.911111 Total energy: -271.838113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.838113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.074507 (E_RNA) where: Base-Base interactions energy: -197.215 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.102 local terms energy: -83.757611 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 9.236 (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: 7 ===================================== Write number: 660 Temperature: 0.955556 Total energy: -281.513801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.542851 (E_RNA) where: Base-Base interactions energy: -210.558 where: short stacking energy: -72.416 Base-Backbone interact. energy: 3.033 local terms energy: -84.017471 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 10.029 (S_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: 660 Temperature: 1.000000 Total energy: -269.430581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.430581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.086676 (E_RNA) where: Base-Base interactions energy: -192.736 where: short stacking energy: -84.317 Base-Backbone interact. energy: 6.627 local terms energy: -85.976906 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 2.656 (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: 8 ===================================== Write number: 661 Temperature: 0.600000 Total energy: -395.850558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.850558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.911880 (E_RNA) where: Base-Base interactions energy: -280.523 where: short stacking energy: -121.304 Base-Backbone interact. energy: -0.003 local terms energy: -115.838718 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 661 Temperature: 0.644444 Total energy: -346.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.588120 (E_RNA) where: Base-Base interactions energy: -241.103 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.226 local terms energy: -111.258736 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 5.891 (S_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: 661 Temperature: 0.688889 Total energy: -335.710681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.710681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.847663 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.796 local terms energy: -96.757058 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -18.675 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: 9 ===================================== Write number: 661 Temperature: 0.733333 Total energy: -330.031445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.139012 (E_RNA) where: Base-Base interactions energy: -236.227 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.765 local terms energy: -95.061047 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 661 Temperature: 0.777778 Total energy: -338.322823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.322823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.558480 (E_RNA) where: Base-Base interactions energy: -247.692 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.472 local terms energy: -90.601773 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 661 Temperature: 0.822222 Total energy: -330.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223286 (E_RNA) where: Base-Base interactions energy: -245.852 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.332 local terms energy: -86.367649 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 661 Temperature: 0.866667 Total energy: -317.204057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.204057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.369314 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -81.476 Base-Backbone interact. energy: -2.054 local terms energy: -87.877918 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 661 Temperature: 0.911111 Total energy: -284.899299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257613 (E_RNA) where: Base-Base interactions energy: -205.449 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.335 local terms energy: -88.473339 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 9.358 (S_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: 661 Temperature: 0.955556 Total energy: -275.742317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.742317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.338696 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -84.303 Base-Backbone interact. energy: -0.794 local terms energy: -78.218376 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 8.596 (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: 6 ===================================== Write number: 661 Temperature: 1.000000 Total energy: -280.139071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.139071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.376580 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -73.449 Base-Backbone interact. energy: 0.312 local terms energy: -84.790056 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 5.238 (S_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: 662 Temperature: 0.600000 Total energy: -391.762979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.762979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.829996 (E_RNA) where: Base-Base interactions energy: -281.075 where: short stacking energy: -121.904 Base-Backbone interact. energy: -0.001 local terms energy: -111.292414 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 662 Temperature: 0.644444 Total energy: -354.459385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.459385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.066014 (E_RNA) where: Base-Base interactions energy: -246.539 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.084 local terms energy: -114.443073 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 6.607 (S_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: 662 Temperature: 0.688889 Total energy: -332.083397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.083397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.087450 (E_RNA) where: Base-Base interactions energy: -236.661 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.976 local terms energy: -95.908323 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 662 Temperature: 0.733333 Total energy: -337.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.328364 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -86.867 Base-Backbone interact. energy: -1.088 local terms energy: -91.036945 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -17.228 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: 5, replica: 3 ===================================== Write number: 662 Temperature: 0.777778 Total energy: -328.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.178631 (E_RNA) where: Base-Base interactions energy: -238.932 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.534 local terms energy: -89.712576 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -22.147 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: 6, replica: 2 ===================================== Write number: 662 Temperature: 0.822222 Total energy: -328.225636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.225636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390972 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.483 local terms energy: -84.704974 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -15.036 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: 7 ===================================== Write number: 662 Temperature: 0.866667 Total energy: -292.950642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.950642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.118349 (E_RNA) where: Base-Base interactions energy: -211.997 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.229 local terms energy: -90.892404 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 10.168 (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: 4 ===================================== Write number: 662 Temperature: 0.911111 Total energy: -317.337942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.337942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542342 (E_RNA) where: Base-Base interactions energy: -225.808 where: short stacking energy: -79.019 Base-Backbone interact. energy: -1.568 local terms energy: -90.528466 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 662 Temperature: 0.955556 Total energy: -291.777977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.777977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.816232 (E_RNA) where: Base-Base interactions energy: -218.241 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.799 local terms energy: -76.776111 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 4.038 (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: 662 Temperature: 1.000000 Total energy: -279.921840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.921840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.480361 (E_RNA) where: Base-Base interactions energy: -206.465 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.728 local terms energy: -82.450696 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 663 Temperature: 0.600000 Total energy: -384.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254748 (E_RNA) where: Base-Base interactions energy: -275.609 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.001 local terms energy: -110.796286 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 663 Temperature: 0.644444 Total energy: -347.627190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.627190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.020752 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.098 local terms energy: -109.578084 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -27.645 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: 3, replica: 9 ===================================== Write number: 663 Temperature: 0.688889 Total energy: -330.459591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.459591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.540877 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.577 local terms energy: -89.768528 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 663 Temperature: 0.733333 Total energy: -339.870249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.663894 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.199 local terms energy: -91.337424 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 663 Temperature: 0.777778 Total energy: -324.954852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.954852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.016791 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -83.381 Base-Backbone interact. energy: -1.274 local terms energy: -92.936697 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -18.583 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: 663 Temperature: 0.822222 Total energy: -330.168581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.168581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.377648 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.469 local terms energy: -90.573012 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 663 Temperature: 0.866667 Total energy: -291.152798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.152798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.005667 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.526 local terms energy: -83.914307 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 8.853 (S_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: 663 Temperature: 0.911111 Total energy: -319.013564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.442497 (E_RNA) where: Base-Base interactions energy: -229.728 where: short stacking energy: -85.587 Base-Backbone interact. energy: -1.542 local terms energy: -88.700756 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 663 Temperature: 0.955556 Total energy: -286.093232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539828 (E_RNA) where: Base-Base interactions energy: -216.268 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.290 local terms energy: -74.982398 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 5.447 (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: 5 ===================================== Write number: 663 Temperature: 1.000000 Total energy: -273.809775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.809775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.076801 (E_RNA) where: Base-Base interactions energy: -194.013 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.782 local terms energy: -89.840694 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 664 Temperature: 0.600000 Total energy: -395.033156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.033156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242371 (E_RNA) where: Base-Base interactions energy: -277.267 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.122 local terms energy: -118.954783 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 664 Temperature: 0.644444 Total energy: -343.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.347638 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.101 local terms energy: -105.875571 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 6.469 (S_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: 664 Temperature: 0.688889 Total energy: -343.089604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.213916 (E_RNA) where: Base-Base interactions energy: -247.824 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.356 local terms energy: -96.425219 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 664 Temperature: 0.733333 Total energy: -330.184797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.261993 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -85.003 Base-Backbone interact. energy: -0.672 local terms energy: -91.679116 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 664 Temperature: 0.777778 Total energy: -330.387872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.387872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661596 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.814 local terms energy: -92.338658 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -14.428 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: 6, replica: 1 ===================================== Write number: 664 Temperature: 0.822222 Total energy: -322.670962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.670962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.922096 (E_RNA) where: Base-Base interactions energy: -231.720 where: short stacking energy: -82.761 Base-Backbone interact. energy: 1.122 local terms energy: -93.441845 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 664 Temperature: 0.866667 Total energy: -318.752779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.752779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.830447 (E_RNA) where: Base-Base interactions energy: -226.593 where: short stacking energy: -80.725 Base-Backbone interact. energy: -2.097 local terms energy: -92.108099 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 664 Temperature: 0.911111 Total energy: -285.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.311661 (E_RNA) where: Base-Base interactions energy: -208.977 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.063 local terms energy: -85.271964 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 9.104 (S_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: 664 Temperature: 0.955556 Total energy: -273.362451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.745148 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.915 local terms energy: -84.722617 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -15.907 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: 10, replica: 5 ===================================== Write number: 664 Temperature: 1.000000 Total energy: -259.595370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.595370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.528854 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.756 local terms energy: -83.299527 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 665 Temperature: 0.600000 Total energy: -395.958356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.958356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.061312 (E_RNA) where: Base-Base interactions energy: -281.491 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.002 local terms energy: -115.644264 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 665 Temperature: 0.644444 Total energy: -344.686414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.712388 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.766 local terms energy: -91.190176 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 665 Temperature: 0.688889 Total energy: -344.754516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.754516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.553101 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.019 local terms energy: -108.576764 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 6.799 (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: 2 ===================================== Write number: 665 Temperature: 0.733333 Total energy: -335.166389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.350823 (E_RNA) where: Base-Base interactions energy: -241.137 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.494 local terms energy: -94.434080 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 665 Temperature: 0.777778 Total energy: -324.711156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.711156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.997857 (E_RNA) where: Base-Base interactions energy: -234.765 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.914 local terms energy: -89.822432 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 665 Temperature: 0.822222 Total energy: -325.009991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189305 (E_RNA) where: Base-Base interactions energy: -226.251 where: short stacking energy: -86.353 Base-Backbone interact. energy: -2.979 local terms energy: -97.002962 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 665 Temperature: 0.866667 Total energy: -324.555895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.555895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.656396 (E_RNA) where: Base-Base interactions energy: -230.786 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.700 local terms energy: -93.307327 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.101 (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: 7 ===================================== Write number: 665 Temperature: 0.911111 Total energy: -281.671623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.671623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950609 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.150 local terms energy: -93.552583 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 10.279 (S_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: 665 Temperature: 0.955556 Total energy: -286.118289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.118289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.208548 (E_RNA) where: Base-Base interactions energy: -209.089 where: short stacking energy: -73.474 Base-Backbone interact. energy: -0.921 local terms energy: -80.198765 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 4.090 (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: 5 ===================================== Write number: 665 Temperature: 1.000000 Total energy: -269.758964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.487831 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.683 local terms energy: -84.011141 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 666 Temperature: 0.600000 Total energy: -396.715481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.715481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.724865 (E_RNA) where: Base-Base interactions energy: -281.021 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.568 local terms energy: -115.379578 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 666 Temperature: 0.644444 Total energy: -341.595290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.595290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.488803 (E_RNA) where: Base-Base interactions energy: -251.990 where: short stacking energy: -98.640 Base-Backbone interact. energy: -0.460 local terms energy: -90.322255 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 666 Temperature: 0.688889 Total energy: -347.072000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.072000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.091487 (E_RNA) where: Base-Base interactions energy: -244.320 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.094 local terms energy: -110.026187 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 666 Temperature: 0.733333 Total energy: -337.016820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107224 (E_RNA) where: Base-Base interactions energy: -243.213 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.489 local terms energy: -94.020074 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.090 (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: 4 ===================================== Write number: 666 Temperature: 0.777778 Total energy: -338.133256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.133256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.429988 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -91.447 Base-Backbone interact. energy: -1.853 local terms energy: -88.506708 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 666 Temperature: 0.822222 Total energy: -325.393609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.393609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.393609 (E_RNA) where: Base-Base interactions energy: -235.818 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.798 local terms energy: -88.777256 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -13.622 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: 1 ===================================== Write number: 666 Temperature: 0.866667 Total energy: -326.782591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.782591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942595 (E_RNA) where: Base-Base interactions energy: -242.007 where: short stacking energy: -82.349 Base-Backbone interact. energy: 0.032 local terms energy: -84.967014 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -16.333 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: 7 ===================================== Write number: 666 Temperature: 0.911111 Total energy: -284.501683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.005967 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.385 local terms energy: -86.917824 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 9.504 (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: 666 Temperature: 0.955556 Total energy: -298.008677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.008677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.828314 (E_RNA) where: Base-Base interactions energy: -213.545 where: short stacking energy: -77.606 Base-Backbone interact. energy: 0.233 local terms energy: -88.515543 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 3.820 (S_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: 666 Temperature: 1.000000 Total energy: -263.756877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042756 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.383 local terms energy: -80.568382 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 667 Temperature: 0.600000 Total energy: -396.581976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.581976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.597355 (E_RNA) where: Base-Base interactions energy: -279.107 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.045 local terms energy: -118.601323 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 667 Temperature: 0.644444 Total energy: -350.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183724 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.078 local terms energy: -109.769199 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 667 Temperature: 0.688889 Total energy: -340.867645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.867645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.998305 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -102.084 Base-Backbone interact. energy: 0.615 local terms energy: -89.689734 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 1.131 (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: 4 ===================================== Write number: 667 Temperature: 0.733333 Total energy: -339.628078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.903752 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -86.655 Base-Backbone interact. energy: 0.968 local terms energy: -98.850238 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.276 (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: 667 Temperature: 0.777778 Total energy: -335.059384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.059384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.068489 (E_RNA) where: Base-Base interactions energy: -239.735 where: short stacking energy: -91.796 Base-Backbone interact. energy: -1.051 local terms energy: -94.587798 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 667 Temperature: 0.822222 Total energy: -320.674401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.674401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.687060 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.664 local terms energy: -86.492953 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -13.407 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: 9 ===================================== Write number: 667 Temperature: 0.866667 Total energy: -308.915748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.915748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.106590 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.609 local terms energy: -83.966779 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -11.531 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: 6 ===================================== Write number: 667 Temperature: 0.911111 Total energy: -287.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.343593 (E_RNA) where: Base-Base interactions energy: -217.165 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.623 local terms energy: -73.555318 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 3.671 (S_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: 667 Temperature: 0.955556 Total energy: -282.960620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.960620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.393257 (E_RNA) where: Base-Base interactions energy: -200.642 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.746 local terms energy: -89.004639 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 7.433 (S_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: 667 Temperature: 1.000000 Total energy: -248.414679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.414679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.786849 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.899 local terms energy: -81.349663 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 668 Temperature: 0.600000 Total energy: -392.813203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.813203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845136 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.001 local terms energy: -115.838176 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -31.966 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: 10 ===================================== Write number: 668 Temperature: 0.644444 Total energy: -351.994365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.994365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.045373 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.888 local terms energy: -112.378173 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 668 Temperature: 0.688889 Total energy: -336.503973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.503973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589037 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -87.133 Base-Backbone interact. energy: -1.615 local terms energy: -97.971903 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 668 Temperature: 0.733333 Total energy: -334.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.504266 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.473 local terms energy: -93.122600 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 668 Temperature: 0.777778 Total energy: -343.412889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475071 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.225 local terms energy: -91.868898 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -17.621 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: 1 ===================================== Write number: 668 Temperature: 0.822222 Total energy: -327.980989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.980989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.075844 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.656 local terms energy: -88.963106 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -17.135 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: 9 ===================================== Write number: 668 Temperature: 0.866667 Total energy: -317.886423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.886423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.086971 (E_RNA) where: Base-Base interactions energy: -230.551 where: short stacking energy: -84.738 Base-Backbone interact. energy: -1.287 local terms energy: -86.248354 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -14.422 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: 6 ===================================== Write number: 668 Temperature: 0.911111 Total energy: -290.546532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.546532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.298883 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -78.636 Base-Backbone interact. energy: 0.324 local terms energy: -79.770737 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 3.752 (S_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: 668 Temperature: 0.955556 Total energy: -282.096244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.096244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.470558 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -73.625 Base-Backbone interact. energy: 0.228 local terms energy: -88.495021 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 668 Temperature: 1.000000 Total energy: -254.596186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.596186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894323 (E_RNA) where: Base-Base interactions energy: -181.457 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.652 local terms energy: -85.600119 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 669 Temperature: 0.600000 Total energy: -395.403916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.403916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.421020 (E_RNA) where: Base-Base interactions energy: -282.898 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.000 local terms energy: -112.522546 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.079 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: 10 ===================================== Write number: 669 Temperature: 0.644444 Total energy: -347.142299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.142299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553917 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.381 local terms energy: -109.307272 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 669 Temperature: 0.688889 Total energy: -343.690563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.690563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.183779 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -90.132 Base-Backbone interact. energy: -1.380 local terms energy: -95.381969 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.493 (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: 2 ===================================== Write number: 669 Temperature: 0.733333 Total energy: -350.069815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.069815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224594 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.713 local terms energy: -93.507742 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -18.221 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: 3 ===================================== Write number: 669 Temperature: 0.777778 Total energy: -328.061221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.061221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953694 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.300 local terms energy: -88.322174 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 669 Temperature: 0.822222 Total energy: -313.335371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.335371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.352324 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -86.623 Base-Backbone interact. energy: -1.024 local terms energy: -82.384150 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 669 Temperature: 0.866667 Total energy: -330.726186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.726186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.802919 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.820 local terms energy: -92.850512 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 669 Temperature: 0.911111 Total energy: -293.957378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.957378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.129071 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.208 local terms energy: -87.226338 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 10.172 (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: 669 Temperature: 0.955556 Total energy: -283.331923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.331923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734790 (E_RNA) where: Base-Base interactions energy: -205.656 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.889 local terms energy: -81.189557 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 4.403 (S_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: 669 Temperature: 1.000000 Total energy: -244.057856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.057856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.733016 (E_RNA) where: Base-Base interactions energy: -169.305 where: short stacking energy: -75.062 Base-Backbone interact. energy: 0.071 local terms energy: -89.765732 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 670 Temperature: 0.600000 Total energy: -390.838967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.845192 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.244 local terms energy: -117.404418 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 670 Temperature: 0.644444 Total energy: -348.331848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.331848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373420 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -103.497 Base-Backbone interact. energy: -1.079 local terms energy: -115.678901 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 7.042 (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: 2 ===================================== Write number: 670 Temperature: 0.688889 Total energy: -351.575142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.575142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.678879 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.816 local terms energy: -97.371031 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -17.318 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: 4 ===================================== Write number: 670 Temperature: 0.733333 Total energy: -337.214234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.214234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.857582 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -87.479 Base-Backbone interact. energy: -1.465 local terms energy: -89.111258 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 670 Temperature: 0.777778 Total energy: -339.769919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.656413 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.448 local terms energy: -96.209880 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 670 Temperature: 0.822222 Total energy: -306.458891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.458891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.647038 (E_RNA) where: Base-Base interactions energy: -223.479 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.874 local terms energy: -82.394650 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 670 Temperature: 0.866667 Total energy: -315.065564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.065564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.154382 (E_RNA) where: Base-Base interactions energy: -228.035 where: short stacking energy: -78.475 Base-Backbone interact. energy: 0.163 local terms energy: -87.281926 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -13.389 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: 7 ===================================== Write number: 670 Temperature: 0.911111 Total energy: -296.017202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.368642 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.396 local terms energy: -92.036818 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 10.351 (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: 6 ===================================== Write number: 670 Temperature: 0.955556 Total energy: -282.887236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.887236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.763485 (E_RNA) where: Base-Base interactions energy: -203.277 where: short stacking energy: -83.502 Base-Backbone interact. energy: 0.349 local terms energy: -84.835059 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 4.876 (S_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: 670 Temperature: 1.000000 Total energy: -247.628471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.628471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.973817 (E_RNA) where: Base-Base interactions energy: -181.232 where: short stacking energy: -75.250 Base-Backbone interact. energy: -1.291 local terms energy: -81.427138 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 671 Temperature: 0.600000 Total energy: -389.771997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.771997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771997 (E_RNA) where: Base-Base interactions energy: -277.825 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.289 local terms energy: -111.976817 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 671 Temperature: 0.644444 Total energy: -348.348637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.348637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423144 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.768 local terms energy: -99.565362 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -16.150 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: 671 Temperature: 0.688889 Total energy: -343.673326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.673326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.921677 (E_RNA) where: Base-Base interactions energy: -241.263 where: short stacking energy: -104.578 Base-Backbone interact. energy: -1.568 local terms energy: -107.357553 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 671 Temperature: 0.733333 Total energy: -335.822587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.822587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966412 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.446 local terms energy: -91.322073 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 1.144 (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: 4 ===================================== Write number: 671 Temperature: 0.777778 Total energy: -341.258330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.258330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.559731 (E_RNA) where: Base-Base interactions energy: -249.916 where: short stacking energy: -87.884 Base-Backbone interact. energy: -1.603 local terms energy: -91.041453 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 671 Temperature: 0.822222 Total energy: -314.758061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.758061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.786126 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -79.871 Base-Backbone interact. energy: 0.638 local terms energy: -88.471861 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -14.582 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: 9 ===================================== Write number: 671 Temperature: 0.866667 Total energy: -310.074447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.074447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.228649 (E_RNA) where: Base-Base interactions energy: -220.741 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.461 local terms energy: -89.026555 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -12.909 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: 8, replica: 7 ===================================== Write number: 671 Temperature: 0.911111 Total energy: -302.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.941846 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.892 local terms energy: -98.287193 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 10.575 (S_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: 671 Temperature: 0.955556 Total energy: -278.917285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.917285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.424600 (E_RNA) where: Base-Base interactions energy: -200.161 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.691 local terms energy: -81.571705 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 3.507 (S_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: 671 Temperature: 1.000000 Total energy: -252.590013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.590013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.002786 (E_RNA) where: Base-Base interactions energy: -186.290 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.313 local terms energy: -78.222999 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 672 Temperature: 0.600000 Total energy: -390.751209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.751209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.916449 (E_RNA) where: Base-Base interactions energy: -275.171 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.042 local terms energy: -116.803121 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 672 Temperature: 0.644444 Total energy: -346.253852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.253852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.289229 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.389 local terms energy: -97.293365 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -15.418 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: 3 ===================================== Write number: 672 Temperature: 0.688889 Total energy: -339.890277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.890277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.829799 (E_RNA) where: Base-Base interactions energy: -247.905 where: short stacking energy: -100.112 Base-Backbone interact. energy: -1.119 local terms energy: -91.833301 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.940 (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: 10 ===================================== Write number: 672 Temperature: 0.733333 Total energy: -337.748843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.748843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572115 (E_RNA) where: Base-Base interactions energy: -235.377 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.953 local terms energy: -108.818678 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 672 Temperature: 0.777778 Total energy: -333.165502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.165502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.454952 (E_RNA) where: Base-Base interactions energy: -246.215 where: short stacking energy: -87.393 Base-Backbone interact. energy: -0.270 local terms energy: -89.157635 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 672 Temperature: 0.822222 Total energy: -322.910011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.910011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.940901 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.138 local terms energy: -88.876830 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -11.502 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: 7, replica: 9 ===================================== Write number: 672 Temperature: 0.866667 Total energy: -311.333091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.333091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.501529 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -80.509 Base-Backbone interact. energy: -0.634 local terms energy: -86.022096 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -13.444 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: 7 ===================================== Write number: 672 Temperature: 0.911111 Total energy: -294.503876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.503876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.814819 (E_RNA) where: Base-Base interactions energy: -212.080 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.050 local terms energy: -92.684645 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 10.311 (S_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: 672 Temperature: 0.955556 Total energy: -273.285657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.285657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551484 (E_RNA) where: Base-Base interactions energy: -195.478 where: short stacking energy: -91.598 Base-Backbone interact. energy: 1.479 local terms energy: -91.048835 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 672 Temperature: 1.000000 Total energy: -273.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.710380 (E_RNA) where: Base-Base interactions energy: -203.988 where: short stacking energy: -74.934 Base-Backbone interact. energy: 0.667 local terms energy: -73.389573 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 3.080 (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: 8 ===================================== Write number: 673 Temperature: 0.600000 Total energy: -397.280610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.280610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.304112 (E_RNA) where: Base-Base interactions energy: -279.821 where: short stacking energy: -125.690 Base-Backbone interact. energy: -0.042 local terms energy: -117.441142 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -30.686 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: 3 ===================================== Write number: 673 Temperature: 0.644444 Total energy: -334.104433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.104433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.190002 (E_RNA) where: Base-Base interactions energy: -244.223 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.466 local terms energy: -91.300754 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 673 Temperature: 0.688889 Total energy: -352.270071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291426 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -97.116 Base-Backbone interact. energy: -1.037 local terms energy: -97.917020 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 673 Temperature: 0.733333 Total energy: -335.869962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.869962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343925 (E_RNA) where: Base-Base interactions energy: -235.206 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.256 local terms energy: -106.882140 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 6.474 (S_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: 673 Temperature: 0.777778 Total energy: -335.019252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.341152 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -85.883 Base-Backbone interact. energy: -1.021 local terms energy: -94.916717 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 673 Temperature: 0.822222 Total energy: -322.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.661786 (E_RNA) where: Base-Base interactions energy: -230.835 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.537 local terms energy: -91.289770 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -13.379 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: 9 ===================================== Write number: 673 Temperature: 0.866667 Total energy: -322.146500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.146500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.402591 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.578 local terms energy: -87.877519 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 673 Temperature: 0.911111 Total energy: -291.380961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.380961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.094967 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.215 local terms energy: -89.656254 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 10.714 (S_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: 673 Temperature: 0.955556 Total energy: -265.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893703 (E_RNA) where: Base-Base interactions energy: -190.971 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.637 local terms energy: -85.610156 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 673 Temperature: 1.000000 Total energy: -259.982009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.982009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.823815 (E_RNA) where: Base-Base interactions energy: -185.765 where: short stacking energy: -73.833 Base-Backbone interact. energy: 1.574 local terms energy: -78.632203 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 2.842 (S_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: 674 Temperature: 0.600000 Total energy: -389.333034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.333034 (E_RNA) where: Base-Base interactions energy: -274.190 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.001 local terms energy: -115.645724 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 674 Temperature: 0.644444 Total energy: -339.800927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.800927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959853 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -92.985 Base-Backbone interact. energy: 0.042 local terms energy: -99.042929 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 674 Temperature: 0.688889 Total energy: -346.860744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.860744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.913748 (E_RNA) where: Base-Base interactions energy: -249.703 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.386 local terms energy: -96.824202 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -15.779 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: 10 ===================================== Write number: 674 Temperature: 0.733333 Total energy: -333.471730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.471730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.537664 (E_RNA) where: Base-Base interactions energy: -232.437 where: short stacking energy: -99.956 Base-Backbone interact. energy: 0.104 local terms energy: -109.104802 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 674 Temperature: 0.777778 Total energy: -331.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.846245 (E_RNA) where: Base-Base interactions energy: -251.288 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.969 local terms energy: -79.589666 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -14.598 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: 4 ===================================== Write number: 674 Temperature: 0.822222 Total energy: -334.671021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.034277 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -85.333 Base-Backbone interact. energy: -1.642 local terms energy: -92.496162 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 674 Temperature: 0.866667 Total energy: -328.760320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.760320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.041976 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.414 local terms energy: -92.302599 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -16.835 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: 7 ===================================== Write number: 674 Temperature: 0.911111 Total energy: -292.732226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.565380 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.036 local terms energy: -85.551930 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 9.833 (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: 6 ===================================== Write number: 674 Temperature: 0.955556 Total energy: -261.247741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.247741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.177169 (E_RNA) where: Base-Base interactions energy: -186.752 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.447 local terms energy: -77.978364 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 3.929 (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: 674 Temperature: 1.000000 Total energy: -259.201990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.837408 (E_RNA) where: Base-Base interactions energy: -180.397 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.745 local terms energy: -88.985073 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 675 Temperature: 0.600000 Total energy: -389.816830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.816830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.986874 (E_RNA) where: Base-Base interactions energy: -279.587 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.005 local terms energy: -110.433462 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 675 Temperature: 0.644444 Total energy: -346.623964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.623964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.822979 (E_RNA) where: Base-Base interactions energy: -250.963 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.769 local terms energy: -95.090996 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -18.043 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: 3 ===================================== Write number: 675 Temperature: 0.688889 Total energy: -335.680194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.680194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.845255 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -96.585 Base-Backbone interact. energy: -0.429 local terms energy: -93.256789 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 675 Temperature: 0.733333 Total energy: -336.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.501972 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.793 local terms energy: -98.662044 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 675 Temperature: 0.777778 Total energy: -327.985060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.985060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.302674 (E_RNA) where: Base-Base interactions energy: -233.768 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.103 local terms energy: -101.432327 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -26.845 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: 6, replica: 4 ===================================== Write number: 675 Temperature: 0.822222 Total energy: -328.416821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.416821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.129481 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -91.881 Base-Backbone interact. energy: -1.347 local terms energy: -86.254930 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 675 Temperature: 0.866667 Total energy: -323.335882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354808 (E_RNA) where: Base-Base interactions energy: -232.065 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.636 local terms energy: -90.653797 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -14.806 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: 7 ===================================== Write number: 675 Temperature: 0.911111 Total energy: -287.665379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.665379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.151425 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -87.212 Base-Backbone interact. energy: -1.582 local terms energy: -87.701865 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 9.486 (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: 6 ===================================== Write number: 675 Temperature: 0.955556 Total energy: -267.900069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.900069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.524352 (E_RNA) where: Base-Base interactions energy: -191.030 where: short stacking energy: -61.247 Base-Backbone interact. energy: -0.387 local terms energy: -79.106978 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 2.624 (S_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: 675 Temperature: 1.000000 Total energy: -254.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305161 (E_RNA) where: Base-Base interactions energy: -191.439 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.312 local terms energy: -73.950268 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 676 Temperature: 0.600000 Total energy: -390.298799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.298799 (E_RNA) where: Base-Base interactions energy: -278.799 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.043 local terms energy: -111.588569 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 676 Temperature: 0.644444 Total energy: -353.048403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.048403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.098355 (E_RNA) where: Base-Base interactions energy: -255.978 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.651 local terms energy: -96.595847 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 676 Temperature: 0.688889 Total energy: -333.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.373941 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.571 local terms energy: -101.458907 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 676 Temperature: 0.733333 Total energy: -339.113427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.113427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.282984 (E_RNA) where: Base-Base interactions energy: -248.779 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.942 local terms energy: -91.536599 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 676 Temperature: 0.777778 Total energy: -325.448698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.448698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.365829 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.004 local terms energy: -106.022000 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 7.917 (S_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: 0.822222 Total energy: -325.728433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.728433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.139313 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -78.916 Base-Backbone interact. energy: -1.161 local terms energy: -91.723502 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 676 Temperature: 0.866667 Total energy: -314.244969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.244969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.399293 (E_RNA) where: Base-Base interactions energy: -223.423 where: short stacking energy: -86.075 Base-Backbone interact. energy: -1.135 local terms energy: -89.841044 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -14.866 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: 8, replica: 7 ===================================== Write number: 676 Temperature: 0.911111 Total energy: -293.146006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.146006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.787681 (E_RNA) where: Base-Base interactions energy: -210.119 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.416 local terms energy: -92.252970 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 9.642 (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: 6 ===================================== Write number: 676 Temperature: 0.955556 Total energy: -267.804327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.206995 (E_RNA) where: Base-Base interactions energy: -187.399 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.312 local terms energy: -83.495928 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 3.403 (S_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: 676 Temperature: 1.000000 Total energy: -251.934442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.934442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.907796 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.372 local terms energy: -81.615795 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 11.973 (S_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: 677 Temperature: 0.600000 Total energy: -392.308711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.308711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513942 (E_RNA) where: Base-Base interactions energy: -282.190 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.168 local terms energy: -110.159028 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 677 Temperature: 0.644444 Total energy: -352.003574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.003574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.164667 (E_RNA) where: Base-Base interactions energy: -255.991 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.281 local terms energy: -96.284647 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 677 Temperature: 0.688889 Total energy: -338.392426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.427839 (E_RNA) where: Base-Base interactions energy: -246.629 where: short stacking energy: -86.578 Base-Backbone interact. energy: -1.063 local terms energy: -90.898712 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 677 Temperature: 0.733333 Total energy: -329.233783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.862171 (E_RNA) where: Base-Base interactions energy: -245.021 where: short stacking energy: -94.545 Base-Backbone interact. energy: -0.680 local terms energy: -84.809867 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 677 Temperature: 0.777778 Total energy: -343.313010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.313010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.117589 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.037 local terms energy: -108.732448 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 6.805 (S_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: 677 Temperature: 0.822222 Total energy: -327.789913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.789913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.146014 (E_RNA) where: Base-Base interactions energy: -233.003 where: short stacking energy: -86.922 Base-Backbone interact. energy: -1.036 local terms energy: -94.472789 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 677 Temperature: 0.866667 Total energy: -316.951424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.951424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274559 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.273 local terms energy: -86.364013 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -13.380 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: 7 ===================================== Write number: 677 Temperature: 0.911111 Total energy: -295.477345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.477345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.319638 (E_RNA) where: Base-Base interactions energy: -229.695 where: short stacking energy: -90.024 Base-Backbone interact. energy: 0.730 local terms energy: -76.355123 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 9.842 (S_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: 677 Temperature: 0.955556 Total energy: -261.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.382487 (E_RNA) where: Base-Base interactions energy: -194.997 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.893 local terms energy: -67.491941 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 1.923 (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: 677 Temperature: 1.000000 Total energy: -260.964310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.964310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.057299 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.391 local terms energy: -84.088917 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 15.093 (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: 8 ===================================== Write number: 678 Temperature: 0.600000 Total energy: -390.188581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.188581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.427925 (E_RNA) where: Base-Base interactions energy: -275.087 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.122 local terms energy: -115.410867 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 678 Temperature: 0.644444 Total energy: -352.931841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.931841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.947384 (E_RNA) where: Base-Base interactions energy: -250.551 where: short stacking energy: -97.312 Base-Backbone interact. energy: -1.504 local terms energy: -101.070180 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.016 (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: 678 Temperature: 0.688889 Total energy: -345.424370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.424370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259589 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.830 local terms energy: -91.614150 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 678 Temperature: 0.733333 Total energy: -335.386033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.386033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.566370 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -86.266 Base-Backbone interact. energy: -0.782 local terms energy: -90.534320 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 678 Temperature: 0.777778 Total energy: -328.200789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.200789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.672827 (E_RNA) where: Base-Base interactions energy: -233.085 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.182 local terms energy: -97.016891 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 678 Temperature: 0.822222 Total energy: -335.160809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.160809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.902324 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.376 local terms energy: -102.271536 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 6.742 (S_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: 678 Temperature: 0.866667 Total energy: -295.715798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.715798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.771942 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.759 local terms energy: -78.443802 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 678 Temperature: 0.911111 Total energy: -294.404604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.404604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.186132 (E_RNA) where: Base-Base interactions energy: -215.268 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.377 local terms energy: -88.541821 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 9.782 (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: 5 ===================================== Write number: 678 Temperature: 0.955556 Total energy: -256.959755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.959755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.952001 (E_RNA) where: Base-Base interactions energy: -184.242 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.106 local terms energy: -87.801254 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 14.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 678 Temperature: 1.000000 Total energy: -255.490622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.490622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.169433 (E_RNA) where: Base-Base interactions energy: -182.727 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.348 local terms energy: -76.094583 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 3.679 (S_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: 679 Temperature: 0.600000 Total energy: -395.088478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.113178 (E_RNA) where: Base-Base interactions energy: -281.950 where: short stacking energy: -122.559 Base-Backbone interact. energy: -0.156 local terms energy: -113.248139 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 679 Temperature: 0.644444 Total energy: -348.367971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.148487 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -100.757 Base-Backbone interact. energy: -1.264 local terms energy: -95.748103 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 679 Temperature: 0.688889 Total energy: -345.727946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.727946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.038855 (E_RNA) where: Base-Base interactions energy: -246.596 where: short stacking energy: -95.619 Base-Backbone interact. energy: -0.735 local terms energy: -100.046116 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 679 Temperature: 0.733333 Total energy: -334.962385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.962385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.142870 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -89.343 Base-Backbone interact. energy: -1.021 local terms energy: -92.587464 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 679 Temperature: 0.777778 Total energy: -323.135821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.333084 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.678 local terms energy: -94.453665 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -15.776 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: 6, replica: 10 ===================================== Write number: 679 Temperature: 0.822222 Total energy: -328.743430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.743430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.139175 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.544 local terms energy: -103.967133 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 6.396 (S_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: 679 Temperature: 0.866667 Total energy: -316.923808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.923808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.228519 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.203 local terms energy: -85.705858 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 679 Temperature: 0.911111 Total energy: -285.669074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.669074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.950248 (E_RNA) where: Base-Base interactions energy: -208.148 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.578 local terms energy: -87.224380 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 10.281 (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: 679 Temperature: 0.955556 Total energy: -261.111911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.111911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.670547 (E_RNA) where: Base-Base interactions energy: -194.291 where: short stacking energy: -88.565 Base-Backbone interact. energy: -0.190 local terms energy: -83.189980 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 16.559 (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: 6 ===================================== Write number: 679 Temperature: 1.000000 Total energy: -246.045604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116960 (E_RNA) where: Base-Base interactions energy: -180.299 where: short stacking energy: -65.701 Base-Backbone interact. energy: 2.550 local terms energy: -70.367696 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 2.071 (S_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: 680 Temperature: 0.600000 Total energy: -391.995153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.995153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.017796 (E_RNA) where: Base-Base interactions energy: -280.814 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.156 local terms energy: -111.289357 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 680 Temperature: 0.644444 Total energy: -337.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520423 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -99.899 Base-Backbone interact. energy: -1.323 local terms energy: -86.936737 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 680 Temperature: 0.688889 Total energy: -354.077468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.141480 (E_RNA) where: Base-Base interactions energy: -256.481 where: short stacking energy: -97.005 Base-Backbone interact. energy: -0.666 local terms energy: -96.994441 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -16.225 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: 4 ===================================== Write number: 680 Temperature: 0.733333 Total energy: -338.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.644385 (E_RNA) where: Base-Base interactions energy: -241.903 where: short stacking energy: -85.569 Base-Backbone interact. energy: -1.472 local terms energy: -96.890406 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 680 Temperature: 0.777778 Total energy: -337.858081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.821636 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.414 local terms energy: -108.672804 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 5.964 (S_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: 680 Temperature: 0.822222 Total energy: -326.431330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.431330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463908 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.523 local terms energy: -92.510901 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 680 Temperature: 0.866667 Total energy: -314.443918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.443918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.678349 (E_RNA) where: Base-Base interactions energy: -227.347 where: short stacking energy: -88.493 Base-Backbone interact. energy: -1.163 local terms energy: -87.400320 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 680 Temperature: 0.911111 Total energy: -273.939274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.939274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943816 (E_RNA) where: Base-Base interactions energy: -195.168 where: short stacking energy: -80.936 Base-Backbone interact. energy: 0.177 local terms energy: -88.952988 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 10.005 (S_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: 680 Temperature: 0.955556 Total energy: -262.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.449809 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -71.322 Base-Backbone interact. energy: 0.346 local terms energy: -79.238924 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 2.994 (S_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: 680 Temperature: 1.000000 Total energy: -272.268516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.268516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.304577 (E_RNA) where: Base-Base interactions energy: -188.722 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.690 local terms energy: -100.313290 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 17.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 681 Temperature: 0.600000 Total energy: -396.974966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.974966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.975919 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.000 local terms energy: -117.777221 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 681 Temperature: 0.644444 Total energy: -349.339808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493428 (E_RNA) where: Base-Base interactions energy: -253.360 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.539 local terms energy: -95.863572 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 681 Temperature: 0.688889 Total energy: -339.255549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.255549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.067654 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -97.300 Base-Backbone interact. energy: -2.006 local terms energy: -100.701612 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 1.812 (S_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: 681 Temperature: 0.733333 Total energy: -341.790458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.318425 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.604 local terms energy: -107.253664 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 6.528 (S_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: 681 Temperature: 0.777778 Total energy: -325.182655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473545 (E_RNA) where: Base-Base interactions energy: -237.778 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.857 local terms energy: -87.751787 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 681 Temperature: 0.822222 Total energy: -303.304659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.304659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.324187 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -73.871 Base-Backbone interact. energy: 0.989 local terms energy: -88.159500 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -9.740 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: 1 ===================================== Write number: 681 Temperature: 0.866667 Total energy: -316.263373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.263373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.360222 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.752 local terms energy: -85.990834 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 681 Temperature: 0.911111 Total energy: -293.977212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.977212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.391237 (E_RNA) where: Base-Base interactions energy: -208.932 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.377 local terms energy: -96.081670 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 11.414 (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: 6 ===================================== Write number: 681 Temperature: 0.955556 Total energy: -250.570826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.570826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.171750 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.472 local terms energy: -72.371315 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 1.601 (S_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: 681 Temperature: 1.000000 Total energy: -264.614314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.614314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.284601 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -83.128 Base-Backbone interact. energy: -0.244 local terms energy: -89.082372 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 16.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 682 Temperature: 0.600000 Total energy: -401.576673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.576673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593038 (E_RNA) where: Base-Base interactions energy: -283.357 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.000 local terms energy: -119.789355 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 682 Temperature: 0.644444 Total energy: -351.594386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.594386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.730441 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.565 local terms energy: -101.989793 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -16.546 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: 10 ===================================== Write number: 682 Temperature: 0.688889 Total energy: -349.053085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.053085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400605 (E_RNA) where: Base-Base interactions energy: -241.450 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.206 local terms energy: -113.744446 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 6.348 (S_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: 682 Temperature: 0.733333 Total energy: -341.951673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.951673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.250511 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.405 local terms energy: -95.061082 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 1.299 (S_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: 682 Temperature: 0.777778 Total energy: -307.976247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.976247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.076786 (E_RNA) where: Base-Base interactions energy: -228.181 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.146 local terms energy: -79.749710 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -13.137 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: 6, replica: 4 ===================================== Write number: 682 Temperature: 0.822222 Total energy: -324.151037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.151037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.219224 (E_RNA) where: Base-Base interactions energy: -239.785 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.730 local terms energy: -84.662047 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 682 Temperature: 0.866667 Total energy: -290.551138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.371617 (E_RNA) where: Base-Base interactions energy: -207.534 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.286 local terms energy: -93.551656 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 10.820 (S_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: 682 Temperature: 0.911111 Total energy: -312.186064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.186064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.362510 (E_RNA) where: Base-Base interactions energy: -223.399 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.536 local terms energy: -88.902794 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 682 Temperature: 0.955556 Total energy: -277.387579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.387579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.137367 (E_RNA) where: Base-Base interactions energy: -201.133 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.564 local terms energy: -92.558187 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 16.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 682 Temperature: 1.000000 Total energy: -257.237630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.148626 (E_RNA) where: Base-Base interactions energy: -190.453 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.233 local terms energy: -68.462706 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 1.911 (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: 8 ===================================== Write number: 683 Temperature: 0.600000 Total energy: -395.017288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.017288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.051393 (E_RNA) where: Base-Base interactions energy: -280.698 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.001 local terms energy: -114.352971 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.335 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: 2 ===================================== Write number: 683 Temperature: 0.644444 Total energy: -343.452823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.452823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.597697 (E_RNA) where: Base-Base interactions energy: -247.913 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.528 local terms energy: -95.156245 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -16.337 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: 10 ===================================== Write number: 683 Temperature: 0.688889 Total energy: -350.369483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.369483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.955212 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.001 local terms energy: -109.288160 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 6.586 (S_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: 683 Temperature: 0.733333 Total energy: -339.981582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.981582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.811534 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.851 local terms energy: -92.232333 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.830 (S_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: 683 Temperature: 0.777778 Total energy: -302.469542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.469542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.809826 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.323 local terms energy: -79.786242 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -13.955 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: 7 ===================================== Write number: 683 Temperature: 0.822222 Total energy: -292.762839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.762839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.965133 (E_RNA) where: Base-Base interactions energy: -213.400 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.274 local terms energy: -89.291623 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 10.202 (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: 4 ===================================== Write number: 683 Temperature: 0.866667 Total energy: -308.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.402784 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -82.203 Base-Backbone interact. energy: -1.175 local terms energy: -86.000614 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 683 Temperature: 0.911111 Total energy: -313.138906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.138906 (E_RNA) where: Base-Base interactions energy: -217.040 where: short stacking energy: -74.298 Base-Backbone interact. energy: -1.398 local terms energy: -94.700658 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -17.085 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: 9, replica: 5 ===================================== Write number: 683 Temperature: 0.955556 Total energy: -263.104622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.104622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.086084 (E_RNA) where: Base-Base interactions energy: -195.285 where: short stacking energy: -79.912 Base-Backbone interact. energy: -0.091 local terms energy: -84.798163 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 16.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 683 Temperature: 1.000000 Total energy: -263.240977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.240977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.738192 (E_RNA) where: Base-Base interactions energy: -199.155 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.254 local terms energy: -66.329556 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 2.497 (S_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: 684 Temperature: 0.600000 Total energy: -394.834463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876316 (E_RNA) where: Base-Base interactions energy: -282.420 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.123 local terms energy: -112.469096 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 684 Temperature: 0.644444 Total energy: -345.956243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.956243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.008877 (E_RNA) where: Base-Base interactions energy: -254.035 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.619 local terms energy: -92.162784 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 684 Temperature: 0.688889 Total energy: -339.056704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.748268 (E_RNA) where: Base-Base interactions energy: -245.748 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.592 local terms energy: -93.407915 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.692 (S_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: 684 Temperature: 0.733333 Total energy: -343.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.446758 (E_RNA) where: Base-Base interactions energy: -246.672 where: short stacking energy: -110.648 Base-Backbone interact. energy: -0.574 local terms energy: -102.200836 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 6.261 (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: 9 ===================================== Write number: 684 Temperature: 0.777778 Total energy: -312.822272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.822272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095206 (E_RNA) where: Base-Base interactions energy: -223.776 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.204 local terms energy: -89.233125 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 684 Temperature: 0.822222 Total energy: -285.170516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.170516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.966672 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -81.542 Base-Backbone interact. energy: -0.524 local terms energy: -83.438954 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 8.796 (S_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: 684 Temperature: 0.866667 Total energy: -313.472212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.472212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.539694 (E_RNA) where: Base-Base interactions energy: -226.758 where: short stacking energy: -81.474 Base-Backbone interact. energy: -1.182 local terms energy: -85.731819 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 684 Temperature: 0.911111 Total energy: -310.512061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.803719 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -83.433 Base-Backbone interact. energy: -1.041 local terms energy: -88.724234 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 684 Temperature: 0.955556 Total energy: -269.612914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.612914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.117763 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.825 local terms energy: -87.804194 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 14.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 684 Temperature: 1.000000 Total energy: -246.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.110996 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -59.686 Base-Backbone interact. energy: 0.510 local terms energy: -55.887805 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 2.878 (S_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: 685 Temperature: 0.600000 Total energy: -389.459026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.468139 (E_RNA) where: Base-Base interactions energy: -275.138 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.000 local terms energy: -114.758797 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 685 Temperature: 0.644444 Total energy: -344.827873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.827873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.830129 (E_RNA) where: Base-Base interactions energy: -246.521 where: short stacking energy: -96.135 Base-Backbone interact. energy: -0.645 local terms energy: -98.806615 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 685 Temperature: 0.688889 Total energy: -350.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.057173 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.266 local terms energy: -100.028985 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -22.988 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: 4, replica: 10 ===================================== Write number: 685 Temperature: 0.733333 Total energy: -346.223799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749266 (E_RNA) where: Base-Base interactions energy: -247.686 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.251 local terms energy: -103.812007 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 5.525 (S_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: 685 Temperature: 0.777778 Total energy: -320.300646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.300646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.462046 (E_RNA) where: Base-Base interactions energy: -224.719 where: short stacking energy: -87.759 Base-Backbone interact. energy: -0.225 local terms energy: -96.092595 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 685 Temperature: 0.822222 Total energy: -319.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.649543 (E_RNA) where: Base-Base interactions energy: -227.548 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.447 local terms energy: -91.770651 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 685 Temperature: 0.866667 Total energy: -279.547456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.547456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.249038 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.448 local terms energy: -88.760257 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 10.702 (S_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: 685 Temperature: 0.911111 Total energy: -306.948980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.494007 (E_RNA) where: Base-Base interactions energy: -221.018 where: short stacking energy: -84.038 Base-Backbone interact. energy: -1.812 local terms energy: -87.172133 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 685 Temperature: 0.955556 Total energy: -274.807082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.807082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.614713 (E_RNA) where: Base-Base interactions energy: -202.362 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.360 local terms energy: -87.892271 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 15.808 (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: 6 ===================================== Write number: 685 Temperature: 1.000000 Total energy: -246.229777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.751415 (E_RNA) where: Base-Base interactions energy: -182.670 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.711 local terms energy: -67.369986 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 4.522 (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: 8 ===================================== Write number: 686 Temperature: 0.600000 Total energy: -389.294288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.294288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327902 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.000 local terms energy: -114.520208 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 686 Temperature: 0.644444 Total energy: -343.187266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.187266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.214543 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -97.137 Base-Backbone interact. energy: -0.622 local terms energy: -93.993680 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 686 Temperature: 0.688889 Total energy: -350.922689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.922689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640003 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -106.509 Base-Backbone interact. energy: -0.828 local terms energy: -109.500367 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 5.717 (S_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: 686 Temperature: 0.733333 Total energy: -339.265459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.265459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.528227 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -100.738 Base-Backbone interact. energy: -0.884 local terms energy: -95.211507 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 1.263 (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: 9 ===================================== Write number: 686 Temperature: 0.777778 Total energy: -324.114134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.114134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.114134 (E_RNA) where: Base-Base interactions energy: -233.610 where: short stacking energy: -93.946 Base-Backbone interact. energy: -0.203 local terms energy: -90.301009 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -13.180 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: 686 Temperature: 0.822222 Total energy: -318.760565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.760565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.825083 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -91.892 Base-Backbone interact. energy: -0.471 local terms energy: -82.385118 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -15.736 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: 4 ===================================== Write number: 686 Temperature: 0.866667 Total energy: -302.954425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.954425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.351741 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -81.821 Base-Backbone interact. energy: -1.142 local terms energy: -79.229246 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 686 Temperature: 0.911111 Total energy: -282.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.984308 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.586 local terms energy: -83.816083 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 9.623 (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: 5 ===================================== Write number: 686 Temperature: 0.955556 Total energy: -272.037549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.037549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.661084 (E_RNA) where: Base-Base interactions energy: -203.448 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.317 local terms energy: -85.187852 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 16.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 686 Temperature: 1.000000 Total energy: -255.978345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.978345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.366767 (E_RNA) where: Base-Base interactions energy: -188.025 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.117 local terms energy: -72.224722 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 4.388 (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: 8 ===================================== Write number: 687 Temperature: 0.600000 Total energy: -383.764035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.764035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.888801 (E_RNA) where: Base-Base interactions energy: -275.845 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.001 local terms energy: -108.306638 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 687 Temperature: 0.644444 Total energy: -348.852389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.852389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.422484 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.125 local terms energy: -113.587140 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -31.484 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: 3, replica: 2 ===================================== Write number: 687 Temperature: 0.688889 Total energy: -347.454363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.497789 (E_RNA) where: Base-Base interactions energy: -248.838 where: short stacking energy: -95.563 Base-Backbone interact. energy: -1.065 local terms energy: -98.150659 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 687 Temperature: 0.733333 Total energy: -338.857620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.857620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.912781 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.876 local terms energy: -95.405385 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 1.055 (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: 9 ===================================== Write number: 687 Temperature: 0.777778 Total energy: -322.951926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.951926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.074875 (E_RNA) where: Base-Base interactions energy: -225.876 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.018 local terms energy: -97.215951 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 687 Temperature: 0.822222 Total energy: -323.242027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.242027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252915 (E_RNA) where: Base-Base interactions energy: -233.139 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.480 local terms energy: -89.634217 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -14.280 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: 4 ===================================== Write number: 687 Temperature: 0.866667 Total energy: -320.022894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.022894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.551478 (E_RNA) where: Base-Base interactions energy: -229.724 where: short stacking energy: -88.258 Base-Backbone interact. energy: -1.703 local terms energy: -91.971425 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 687 Temperature: 0.911111 Total energy: -287.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.708294 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.700 local terms energy: -87.429979 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 16.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 687 Temperature: 0.955556 Total energy: -288.647055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.647055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.438565 (E_RNA) where: Base-Base interactions energy: -209.086 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.310 local terms energy: -88.043047 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 8.792 (S_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: 687 Temperature: 1.000000 Total energy: -252.391189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.391189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.515935 (E_RNA) where: Base-Base interactions energy: -195.647 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.634 local terms energy: -60.235514 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -7.505 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: 1, replica: 8 ===================================== Write number: 688 Temperature: 0.600000 Total energy: -390.826862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.826862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921874 (E_RNA) where: Base-Base interactions energy: -276.581 where: short stacking energy: -119.570 Base-Backbone interact. energy: -0.001 local terms energy: -114.528583 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 688 Temperature: 0.644444 Total energy: -348.503303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.503303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.914034 (E_RNA) where: Base-Base interactions energy: -240.914 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.279 local terms energy: -113.750798 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 688 Temperature: 0.688889 Total energy: -347.125442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.125442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.175915 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.791 local terms energy: -89.935862 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 688 Temperature: 0.733333 Total energy: -342.349427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.349427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.525909 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -100.440 Base-Backbone interact. energy: -1.202 local terms energy: -97.211868 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 1.176 (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: 9 ===================================== Write number: 688 Temperature: 0.777778 Total energy: -322.969567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.969567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083650 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -88.927 Base-Backbone interact. energy: -0.023 local terms energy: -101.090472 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 688 Temperature: 0.822222 Total energy: -322.665568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.665568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.856210 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -82.621 Base-Backbone interact. energy: -1.006 local terms energy: -94.971238 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -16.651 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: 5 ===================================== Write number: 688 Temperature: 0.866667 Total energy: -295.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.770199 (E_RNA) where: Base-Base interactions energy: -213.598 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.446 local terms energy: -97.474234 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 688 Temperature: 0.911111 Total energy: -312.661951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.661951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077816 (E_RNA) where: Base-Base interactions energy: -222.473 where: short stacking energy: -92.352 Base-Backbone interact. energy: -2.742 local terms energy: -90.363639 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 688 Temperature: 0.955556 Total energy: -277.448984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.448984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980173 (E_RNA) where: Base-Base interactions energy: -201.688 where: short stacking energy: -84.667 Base-Backbone interact. energy: -1.056 local terms energy: -84.236212 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 9.531 (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: 6 ===================================== Write number: 688 Temperature: 1.000000 Total energy: -246.723367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.723367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.714012 (E_RNA) where: Base-Base interactions energy: -171.761 where: short stacking energy: -58.611 Base-Backbone interact. energy: -1.599 local terms energy: -77.354369 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 3.991 (S_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: 689 Temperature: 0.600000 Total energy: -392.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.679013 (E_RNA) where: Base-Base interactions energy: -279.176 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.001 local terms energy: -114.892804 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 689 Temperature: 0.644444 Total energy: -345.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.212655 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -94.101 Base-Backbone interact. energy: -1.128 local terms energy: -91.671431 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.027 (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: 10 ===================================== Write number: 689 Temperature: 0.688889 Total energy: -346.074261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.160972 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.001 local terms energy: -105.409986 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 689 Temperature: 0.733333 Total energy: -341.854112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.854112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.025431 (E_RNA) where: Base-Base interactions energy: -249.271 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.076 local terms energy: -93.678695 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 1.171 (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: 689 Temperature: 0.777778 Total energy: -316.826776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.826776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.862858 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -88.541 Base-Backbone interact. energy: -0.229 local terms energy: -86.466719 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 689 Temperature: 0.822222 Total energy: -324.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.214640 (E_RNA) where: Base-Base interactions energy: -229.001 where: short stacking energy: -90.255 Base-Backbone interact. energy: -1.317 local terms energy: -93.896134 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -16.874 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: 5 ===================================== Write number: 689 Temperature: 0.866667 Total energy: -289.322167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.322167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.106275 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.562 local terms energy: -88.191071 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 689 Temperature: 0.911111 Total energy: -315.238396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.238396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.406926 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -89.631 Base-Backbone interact. energy: 0.873 local terms energy: -91.241996 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 689 Temperature: 0.955556 Total energy: -277.348884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.668928 (E_RNA) where: Base-Base interactions energy: -195.862 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.608 local terms energy: -91.199406 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 10.320 (S_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: 689 Temperature: 1.000000 Total energy: -255.098657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.098657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.946472 (E_RNA) where: Base-Base interactions energy: -182.065 where: short stacking energy: -60.635 Base-Backbone interact. energy: -0.431 local terms energy: -75.450729 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 2.848 (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: 690 Temperature: 0.600000 Total energy: -392.536754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.536754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.755627 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.293 local terms energy: -118.913030 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -30.893 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: 2, replica: 2 ===================================== Write number: 690 Temperature: 0.644444 Total energy: -350.661625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.661625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.765021 (E_RNA) where: Base-Base interactions energy: -252.083 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.486 local terms energy: -98.879320 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 690 Temperature: 0.688889 Total energy: -346.071839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.071839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.698645 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -100.103 Base-Backbone interact. energy: -0.994 local terms energy: -91.557488 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -21.671 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: 10 ===================================== Write number: 690 Temperature: 0.733333 Total energy: -344.558918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.306397 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.000 local terms energy: -111.040145 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 690 Temperature: 0.777778 Total energy: -332.107165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.107165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.239466 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -86.198 Base-Backbone interact. energy: -1.410 local terms energy: -99.552602 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -19.256 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: 9 ===================================== Write number: 690 Temperature: 0.822222 Total energy: -317.907178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.950810 (E_RNA) where: Base-Base interactions energy: -228.874 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.062 local terms energy: -89.359296 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 690 Temperature: 0.866667 Total energy: -326.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587570 (E_RNA) where: Base-Base interactions energy: -229.342 where: short stacking energy: -89.983 Base-Backbone interact. energy: -1.432 local terms energy: -98.247955 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 690 Temperature: 0.911111 Total energy: -290.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.936385 (E_RNA) where: Base-Base interactions energy: -212.902 where: short stacking energy: -84.759 Base-Backbone interact. energy: -0.856 local terms energy: -94.749530 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 16.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 690 Temperature: 0.955556 Total energy: -270.178129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.178129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.135452 (E_RNA) where: Base-Base interactions energy: -197.353 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.353 local terms energy: -75.429229 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 2.957 (S_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: 690 Temperature: 1.000000 Total energy: -282.162044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.162044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.936863 (E_RNA) where: Base-Base interactions energy: -198.982 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.666 local terms energy: -92.289122 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 9.775 (S_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: 691 Temperature: 0.600000 Total energy: -393.959541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.959541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.959541 (E_RNA) where: Base-Base interactions energy: -274.209 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.001 local terms energy: -120.422648 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 691 Temperature: 0.644444 Total energy: -354.775246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.775246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.912057 (E_RNA) where: Base-Base interactions energy: -257.853 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.770 local terms energy: -96.326430 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 691 Temperature: 0.688889 Total energy: -344.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862085 (E_RNA) where: Base-Base interactions energy: -248.749 where: short stacking energy: -100.464 Base-Backbone interact. energy: -1.322 local terms energy: -95.790968 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 1.435 (S_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: 691 Temperature: 0.733333 Total energy: -338.450731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.450731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.578732 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -85.257 Base-Backbone interact. energy: -1.707 local terms energy: -102.739532 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -17.673 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: 10 ===================================== Write number: 691 Temperature: 0.777778 Total energy: -331.080297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.950097 (E_RNA) where: Base-Base interactions energy: -230.658 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.041 local terms energy: -107.383802 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 691 Temperature: 0.822222 Total energy: -325.580870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.580870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.941199 (E_RNA) where: Base-Base interactions energy: -233.748 where: short stacking energy: -93.274 Base-Backbone interact. energy: -1.275 local terms energy: -91.627276 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 691 Temperature: 0.866667 Total energy: -312.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.020857 (E_RNA) where: Base-Base interactions energy: -224.187 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.341 local terms energy: -88.493655 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -16.594 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: 6 ===================================== Write number: 691 Temperature: 0.911111 Total energy: -276.604422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.604422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.848668 (E_RNA) where: Base-Base interactions energy: -200.248 where: short stacking energy: -71.352 Base-Backbone interact. energy: -0.752 local terms energy: -77.848565 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 2.244 (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: 5 ===================================== Write number: 691 Temperature: 0.955556 Total energy: -283.570290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.570290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.768442 (E_RNA) where: Base-Base interactions energy: -209.216 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.345 local terms energy: -91.263558 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 691 Temperature: 1.000000 Total energy: -268.674346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.433194 (E_RNA) where: Base-Base interactions energy: -193.829 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.639 local terms energy: -83.964678 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 9.759 (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: 8 ===================================== Write number: 692 Temperature: 0.600000 Total energy: -396.443912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623756 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.000 local terms energy: -118.683947 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 692 Temperature: 0.644444 Total energy: -354.146134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.146134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365654 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.279 local terms energy: -98.314139 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 692 Temperature: 0.688889 Total energy: -340.265938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.265938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429135 (E_RNA) where: Base-Base interactions energy: -243.692 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.832 local terms energy: -95.905193 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -16.460 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: 692 Temperature: 0.733333 Total energy: -342.075588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.075588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.263743 (E_RNA) where: Base-Base interactions energy: -249.591 where: short stacking energy: -103.947 Base-Backbone interact. energy: -1.163 local terms energy: -92.572823 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 692 Temperature: 0.777778 Total energy: -336.109913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.309842 (E_RNA) where: Base-Base interactions energy: -237.561 where: short stacking energy: -93.692 Base-Backbone interact. energy: -1.484 local terms energy: -97.264406 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -21.891 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: 10 ===================================== Write number: 692 Temperature: 0.822222 Total energy: -325.915160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.915160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.769463 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.000 local terms energy: -103.044792 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 692 Temperature: 0.866667 Total energy: -312.224735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.269677 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -88.156 Base-Backbone interact. energy: 0.550 local terms energy: -83.455734 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -14.008 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: 6 ===================================== Write number: 692 Temperature: 0.911111 Total energy: -275.469360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.469360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.828436 (E_RNA) where: Base-Base interactions energy: -199.788 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.181 local terms energy: -77.858763 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 2.359 (S_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: 692 Temperature: 0.955556 Total energy: -276.646665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.646665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.141527 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.594 local terms energy: -88.728260 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 9.495 (S_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: 692 Temperature: 1.000000 Total energy: -276.570184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.570184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.291777 (E_RNA) where: Base-Base interactions energy: -207.790 where: short stacking energy: -90.685 Base-Backbone interact. energy: 0.499 local terms energy: -87.270129 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 15.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 693 Temperature: 0.600000 Total energy: -393.398097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.398097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.398097 (E_RNA) where: Base-Base interactions energy: -274.397 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.001 local terms energy: -119.148350 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 693 Temperature: 0.644444 Total energy: -346.336636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.336636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493939 (E_RNA) where: Base-Base interactions energy: -250.914 where: short stacking energy: -95.337 Base-Backbone interact. energy: -1.060 local terms energy: -94.870796 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 693 Temperature: 0.688889 Total energy: -344.057131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057131 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -92.326 Base-Backbone interact. energy: -1.385 local terms energy: -94.833377 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -15.179 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: 693 Temperature: 0.733333 Total energy: -341.988565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120422 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -101.344 Base-Backbone interact. energy: -1.784 local terms energy: -94.011418 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 1.132 (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: 4 ===================================== Write number: 693 Temperature: 0.777778 Total energy: -325.233763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.233763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.546163 (E_RNA) where: Base-Base interactions energy: -230.323 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.172 local terms energy: -95.050958 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -20.223 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: 6, replica: 10 ===================================== Write number: 693 Temperature: 0.822222 Total energy: -324.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751395 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.156 local terms energy: -99.647681 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.585 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: 7, replica: 9 ===================================== Write number: 693 Temperature: 0.866667 Total energy: -298.505539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.505539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631076 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -88.497 Base-Backbone interact. energy: 0.089 local terms energy: -75.520590 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -13.161 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: 7 ===================================== Write number: 693 Temperature: 0.911111 Total energy: -283.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.032641 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.846 local terms energy: -90.570267 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 9.116 (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: 6 ===================================== Write number: 693 Temperature: 0.955556 Total energy: -265.281039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.281039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.523155 (E_RNA) where: Base-Base interactions energy: -195.756 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.215 local terms energy: -71.552503 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 2.242 (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: 5 ===================================== Write number: 693 Temperature: 1.000000 Total energy: -274.012675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.012675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.685531 (E_RNA) where: Base-Base interactions energy: -198.526 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.540 local terms energy: -91.603862 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 694 Temperature: 0.600000 Total energy: -390.992732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043515 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.386 local terms energy: -119.187093 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -30.714 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: 2 ===================================== Write number: 694 Temperature: 0.644444 Total energy: -345.911793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.911793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.221713 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.792 local terms energy: -94.171615 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 694 Temperature: 0.688889 Total energy: -342.936014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.187871 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.764 local terms energy: -95.944374 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -17.605 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: 3 ===================================== Write number: 694 Temperature: 0.733333 Total energy: -338.648680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.340506 (E_RNA) where: Base-Base interactions energy: -238.294 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.786 local terms energy: -101.260439 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 1.692 (S_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: 0.777778 Total energy: -334.110197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.736262 (E_RNA) where: Base-Base interactions energy: -234.293 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.279 local terms energy: -105.252802 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 694 Temperature: 0.822222 Total energy: -324.687526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.687526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.162366 (E_RNA) where: Base-Base interactions energy: -230.217 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.204 local terms energy: -95.686003 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 694 Temperature: 0.866667 Total energy: -291.930847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.930847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.971242 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.311 local terms energy: -96.761962 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 12.040 (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: 9 ===================================== Write number: 694 Temperature: 0.911111 Total energy: -298.450993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.450993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.638487 (E_RNA) where: Base-Base interactions energy: -223.828 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.710 local terms energy: -74.100012 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -14.868 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: 5 ===================================== Write number: 694 Temperature: 0.955556 Total energy: -275.397379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.397379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.197908 (E_RNA) where: Base-Base interactions energy: -206.723 where: short stacking energy: -90.278 Base-Backbone interact. energy: 0.517 local terms energy: -88.174155 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 17.801 (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: 6 ===================================== Write number: 694 Temperature: 1.000000 Total energy: -252.878610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.878610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686807 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.257 local terms energy: -64.524953 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 2.808 (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: 8 ===================================== Write number: 695 Temperature: 0.600000 Total energy: -393.110529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.262311 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.000 local terms energy: -119.667673 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 695 Temperature: 0.644444 Total energy: -340.515824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.515824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.581704 (E_RNA) where: Base-Base interactions energy: -243.126 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.663 local terms energy: -96.834541 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 695 Temperature: 0.688889 Total energy: -345.339257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.339257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.620668 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.207 local terms energy: -94.375696 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -16.345 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: 3 ===================================== Write number: 695 Temperature: 0.733333 Total energy: -340.046579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.046579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882539 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -107.072 Base-Backbone interact. energy: 0.892 local terms energy: -101.745008 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 1.836 (S_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: 695 Temperature: 0.777778 Total energy: -339.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.459440 (E_RNA) where: Base-Base interactions energy: -238.926 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.158 local terms energy: -106.638258 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 695 Temperature: 0.822222 Total energy: -314.234892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.234892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397819 (E_RNA) where: Base-Base interactions energy: -223.425 where: short stacking energy: -83.845 Base-Backbone interact. energy: -1.231 local terms energy: -90.508111 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 695 Temperature: 0.866667 Total energy: -299.510518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.510518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976132 (E_RNA) where: Base-Base interactions energy: -215.401 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.497 local terms energy: -93.077421 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 9.466 (S_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: 695 Temperature: 0.911111 Total energy: -298.352933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.352933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.527410 (E_RNA) where: Base-Base interactions energy: -216.293 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.488 local terms energy: -81.746408 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -18.935 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: 9, replica: 5 ===================================== Write number: 695 Temperature: 0.955556 Total energy: -270.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.337326 (E_RNA) where: Base-Base interactions energy: -201.498 where: short stacking energy: -85.979 Base-Backbone interact. energy: -1.474 local terms energy: -84.715266 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 16.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 695 Temperature: 1.000000 Total energy: -278.155088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.155088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.309213 (E_RNA) where: Base-Base interactions energy: -205.769 where: short stacking energy: -70.979 Base-Backbone interact. energy: -0.870 local terms energy: -73.669956 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 2.154 (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: 8 ===================================== Write number: 696 Temperature: 0.600000 Total energy: -392.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.426688 (E_RNA) where: Base-Base interactions energy: -278.005 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.000 local terms energy: -114.421886 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -32.167 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: 1 ===================================== Write number: 696 Temperature: 0.644444 Total energy: -346.666259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.666259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677468 (E_RNA) where: Base-Base interactions energy: -241.827 where: short stacking energy: -91.769 Base-Backbone interact. energy: -1.361 local terms energy: -103.494742 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 696 Temperature: 0.688889 Total energy: -338.163697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.163697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.653606 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -107.228 Base-Backbone interact. energy: -1.064 local terms energy: -97.268769 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 696 Temperature: 0.733333 Total energy: -345.072046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.072046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.221277 (E_RNA) where: Base-Base interactions energy: -250.802 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.606 local terms energy: -94.096782 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 696 Temperature: 0.777778 Total energy: -333.502488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.720741 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.454 local terms energy: -105.196546 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 696 Temperature: 0.822222 Total energy: -310.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.126585 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -83.238 Base-Backbone interact. energy: -2.369 local terms energy: -87.523815 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 696 Temperature: 0.866667 Total energy: -311.932512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.932512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.169336 (E_RNA) where: Base-Base interactions energy: -225.355 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.212 local terms energy: -86.602864 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -13.692 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: 8, replica: 7 ===================================== Write number: 696 Temperature: 0.911111 Total energy: -292.392390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.392390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.922921 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.508 local terms energy: -89.675202 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 8.531 (S_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: 696 Temperature: 0.955556 Total energy: -286.734697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.469521 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.416 local terms energy: -77.441906 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 2.735 (S_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: 1.000000 Total energy: -258.382143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.382143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.720839 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -86.314 Base-Backbone interact. energy: 0.523 local terms energy: -74.562186 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 15.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 697 Temperature: 0.600000 Total energy: -392.371649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.371649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.477321 (E_RNA) where: Base-Base interactions energy: -273.793 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.041 local terms energy: -118.643277 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.938 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: 697 Temperature: 0.644444 Total energy: -347.299295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.299295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.309773 (E_RNA) where: Base-Base interactions energy: -244.076 where: short stacking energy: -91.536 Base-Backbone interact. energy: 0.532 local terms energy: -103.765852 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -19.424 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: 3 ===================================== Write number: 697 Temperature: 0.688889 Total energy: -336.591239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.591239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.436939 (E_RNA) where: Base-Base interactions energy: -239.768 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.053 local terms energy: -98.736314 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 697 Temperature: 0.733333 Total energy: -337.789946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.969355 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -89.254 Base-Backbone interact. energy: -0.758 local terms energy: -96.190621 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -15.540 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: 10 ===================================== Write number: 697 Temperature: 0.777778 Total energy: -323.309580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.309580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.648195 (E_RNA) where: Base-Base interactions energy: -228.485 where: short stacking energy: -96.023 Base-Backbone interact. energy: -0.011 local terms energy: -102.755334 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 697 Temperature: 0.822222 Total energy: -310.302636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.302636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.412218 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.383 local terms energy: -83.326287 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -15.219 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: 4 ===================================== Write number: 697 Temperature: 0.866667 Total energy: -306.467495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.467495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.866521 (E_RNA) where: Base-Base interactions energy: -219.878 where: short stacking energy: -83.745 Base-Backbone interact. energy: -3.551 local terms energy: -83.437861 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -18.738 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: 8, replica: 6 ===================================== Write number: 697 Temperature: 0.911111 Total energy: -273.769102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.061837 (E_RNA) where: Base-Base interactions energy: -201.344 where: short stacking energy: -68.666 Base-Backbone interact. energy: 1.391 local terms energy: -76.108592 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 2.293 (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: 7 ===================================== Write number: 697 Temperature: 0.955556 Total energy: -295.691576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.691576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.425506 (E_RNA) where: Base-Base interactions energy: -212.872 where: short stacking energy: -84.859 Base-Backbone interact. energy: -0.832 local terms energy: -89.721191 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -16.110 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: 10, replica: 5 ===================================== Write number: 697 Temperature: 1.000000 Total energy: -269.527789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.527789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.820351 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.815 local terms energy: -88.460645 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 14.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 698 Temperature: 0.600000 Total energy: -391.603491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.687490 (E_RNA) where: Base-Base interactions energy: -276.511 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.001 local terms energy: -115.308697 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 698 Temperature: 0.644444 Total energy: -343.442877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.442877 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -91.789 Base-Backbone interact. energy: -1.823 local terms energy: -94.549755 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -20.165 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: 698 Temperature: 0.688889 Total energy: -345.504406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.504406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609353 (E_RNA) where: Base-Base interactions energy: -249.850 where: short stacking energy: -94.801 Base-Backbone interact. energy: -0.709 local terms energy: -95.050837 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -16.097 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: 3 ===================================== Write number: 698 Temperature: 0.733333 Total energy: -339.646139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.646139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.738813 (E_RNA) where: Base-Base interactions energy: -240.160 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.774 local terms energy: -100.805312 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 2.093 (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: 698 Temperature: 0.777778 Total energy: -318.819806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.032793 (E_RNA) where: Base-Base interactions energy: -229.853 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.141 local terms energy: -89.038737 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -16.143 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: 10 ===================================== Write number: 698 Temperature: 0.822222 Total energy: -327.148464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.148464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.975541 (E_RNA) where: Base-Base interactions energy: -232.038 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.180 local terms energy: -102.413673 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 698 Temperature: 0.866667 Total energy: -310.434901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.434901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.836394 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -82.143 Base-Backbone interact. energy: -2.079 local terms energy: -85.366278 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -18.111 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: 8, replica: 6 ===================================== Write number: 698 Temperature: 0.911111 Total energy: -281.451121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.451121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.032144 (E_RNA) where: Base-Base interactions energy: -207.566 where: short stacking energy: -71.904 Base-Backbone interact. energy: -0.350 local terms energy: -76.115586 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 2.581 (S_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: 698 Temperature: 0.955556 Total energy: -286.074399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.074399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.842498 (E_RNA) where: Base-Base interactions energy: -213.072 where: short stacking energy: -83.310 Base-Backbone interact. energy: -1.691 local terms energy: -79.079079 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 7.768 (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: 5 ===================================== Write number: 698 Temperature: 1.000000 Total energy: -276.477218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.477218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.072651 (E_RNA) where: Base-Base interactions energy: -201.533 where: short stacking energy: -92.078 Base-Backbone interact. energy: -1.111 local terms energy: -86.222090 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 699 Temperature: 0.600000 Total energy: -386.755770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.755770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.911712 (E_RNA) where: Base-Base interactions energy: -274.582 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.002 local terms energy: -112.327884 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.097 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: 699 Temperature: 0.644444 Total energy: -356.002399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.002399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.034387 (E_RNA) where: Base-Base interactions energy: -256.032 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.735 local terms energy: -99.268220 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -16.941 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: 699 Temperature: 0.688889 Total energy: -342.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.044999 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -89.737 Base-Backbone interact. energy: -1.808 local terms energy: -100.127053 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -18.885 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: 3 ===================================== Write number: 699 Temperature: 0.733333 Total energy: -333.148389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.148389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.060705 (E_RNA) where: Base-Base interactions energy: -229.917 where: short stacking energy: -99.065 Base-Backbone interact. energy: -1.301 local terms energy: -104.012787 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 1.912 (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: 9 ===================================== Write number: 699 Temperature: 0.777778 Total energy: -326.372583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.447588 (E_RNA) where: Base-Base interactions energy: -235.011 where: short stacking energy: -95.281 Base-Backbone interact. energy: -0.126 local terms energy: -91.310037 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -14.918 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: 4 ===================================== Write number: 699 Temperature: 0.822222 Total energy: -312.265959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.265959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.574041 (E_RNA) where: Base-Base interactions energy: -219.532 where: short stacking energy: -88.914 Base-Backbone interact. energy: -1.636 local terms energy: -92.405401 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 1.308 (S_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: 699 Temperature: 0.866667 Total energy: -320.779004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.779004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.325260 (E_RNA) where: Base-Base interactions energy: -227.901 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.608 local terms energy: -102.867405 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 699 Temperature: 0.911111 Total energy: -278.845776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.286692 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -76.521 Base-Backbone interact. energy: 1.963 local terms energy: -81.814229 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 3.441 (S_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: 699 Temperature: 0.955556 Total energy: -285.111714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.111714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.289494 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -88.037 Base-Backbone interact. energy: -1.112 local terms energy: -78.364433 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 699 Temperature: 1.000000 Total energy: -272.084042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.084042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688961 (E_RNA) where: Base-Base interactions energy: -189.679 where: short stacking energy: -87.837 Base-Backbone interact. energy: -1.238 local terms energy: -90.442857 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 700 Temperature: 0.600000 Total energy: -389.613720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.613720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667048 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.239 local terms energy: -113.684464 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -31.911 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: 700 Temperature: 0.644444 Total energy: -349.615273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.615273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.728192 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -92.884 Base-Backbone interact. energy: -0.761 local terms energy: -99.396325 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -15.220 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: 700 Temperature: 0.688889 Total energy: -341.017203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.221997 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -91.356 Base-Backbone interact. energy: -1.176 local terms energy: -100.379959 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -21.337 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: 3 ===================================== Write number: 700 Temperature: 0.733333 Total energy: -335.128870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.128870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.679283 (E_RNA) where: Base-Base interactions energy: -235.355 where: short stacking energy: -109.081 Base-Backbone interact. energy: -1.240 local terms energy: -101.083996 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 2.550 (S_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: 700 Temperature: 0.777778 Total energy: -330.720266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.720266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.712778 (E_RNA) where: Base-Base interactions energy: -231.718 where: short stacking energy: -93.397 Base-Backbone interact. energy: -1.261 local terms energy: -99.733265 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 1.993 (S_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: 700 Temperature: 0.822222 Total energy: -315.618049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.618049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.835951 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.226 local terms energy: -87.961728 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -14.883 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: 10 ===================================== Write number: 700 Temperature: 0.866667 Total energy: -319.958868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.958868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.879265 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.211 local terms energy: -102.539792 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 700 Temperature: 0.911111 Total energy: -281.309083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.309083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.664450 (E_RNA) where: Base-Base interactions energy: -204.810 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.050 local terms energy: -80.803980 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 4.355 (S_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: 700 Temperature: 0.955556 Total energy: -262.525415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.525415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.604501 (E_RNA) where: Base-Base interactions energy: -185.780 where: short stacking energy: -79.069 Base-Backbone interact. energy: -0.557 local terms energy: -86.450022 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 700 Temperature: 1.000000 Total energy: -284.819374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.819374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.782047 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.457 local terms energy: -86.296170 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 6.963 (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: 701 Temperature: 0.600000 Total energy: -391.868487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.933507 (E_RNA) where: Base-Base interactions energy: -278.527 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.002 local terms energy: -113.404303 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -31.360 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: 1 ===================================== Write number: 701 Temperature: 0.644444 Total energy: -344.306797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.306797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.404353 (E_RNA) where: Base-Base interactions energy: -240.629 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.833 local terms energy: -102.942174 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -22.357 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: 2 ===================================== Write number: 701 Temperature: 0.688889 Total energy: -340.862182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.862182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.173801 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -93.485 Base-Backbone interact. energy: -1.193 local terms energy: -92.661830 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -15.160 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: 3 ===================================== Write number: 701 Temperature: 0.733333 Total energy: -333.774161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.232090 (E_RNA) where: Base-Base interactions energy: -235.481 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.635 local terms energy: -101.115989 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 3.458 (S_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: 701 Temperature: 0.777778 Total energy: -327.600796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.600796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.876299 (E_RNA) where: Base-Base interactions energy: -236.713 where: short stacking energy: -93.465 Base-Backbone interact. energy: -1.113 local terms energy: -92.050773 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 2.276 (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: 10 ===================================== Write number: 701 Temperature: 0.822222 Total energy: -318.894422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.894422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.801846 (E_RNA) where: Base-Base interactions energy: -225.437 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.600 local terms energy: -98.852787 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 701 Temperature: 0.866667 Total energy: -305.007898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.007898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.125164 (E_RNA) where: Base-Base interactions energy: -217.578 where: short stacking energy: -85.694 Base-Backbone interact. energy: -0.092 local terms energy: -87.455744 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.805 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: 6 ===================================== Write number: 701 Temperature: 0.911111 Total energy: -282.338412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.338412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.130651 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.538 local terms energy: -81.009711 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 1.792 (S_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: 701 Temperature: 0.955556 Total energy: -260.502705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.502705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.750147 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.434 local terms energy: -85.960563 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 701 Temperature: 1.000000 Total energy: -279.557037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.557037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.331954 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.209 local terms energy: -84.317022 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 6.775 (S_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: 702 Temperature: 0.600000 Total energy: -389.357255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.357255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357255 (E_RNA) where: Base-Base interactions energy: -273.332 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.050 local terms energy: -115.975209 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -32.364 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: 702 Temperature: 0.644444 Total energy: -345.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.129508 (E_RNA) where: Base-Base interactions energy: -245.163 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.872 local terms energy: -99.094045 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -17.834 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: 2 ===================================== Write number: 702 Temperature: 0.688889 Total energy: -339.270293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.270293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.383282 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.597 local terms energy: -93.673460 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 702 Temperature: 0.733333 Total energy: -331.602909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.602909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915385 (E_RNA) where: Base-Base interactions energy: -237.017 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.754 local terms energy: -94.549285 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 702 Temperature: 0.777778 Total energy: -320.561158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.561158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.965606 (E_RNA) where: Base-Base interactions energy: -230.476 where: short stacking energy: -92.425 Base-Backbone interact. energy: -1.891 local terms energy: -89.598484 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 1.404 (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: 10 ===================================== Write number: 702 Temperature: 0.822222 Total energy: -323.429647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.455373 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.041 local terms energy: -106.810257 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 7.026 (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: 702 Temperature: 0.866667 Total energy: -318.074739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.074739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.240832 (E_RNA) where: Base-Base interactions energy: -223.904 where: short stacking energy: -82.208 Base-Backbone interact. energy: -1.183 local terms energy: -93.153746 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -20.034 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: 6 ===================================== Write number: 702 Temperature: 0.911111 Total energy: -289.062627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.062627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.713647 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.128 local terms energy: -83.737817 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 3.651 (S_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: 702 Temperature: 0.955556 Total energy: -285.821066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.821066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.216137 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.499 local terms energy: -91.145327 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -19.768 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: 5 ===================================== Write number: 702 Temperature: 1.000000 Total energy: -258.275724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.275724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.596644 (E_RNA) where: Base-Base interactions energy: -184.162 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.924 local terms energy: -82.510144 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 9.321 (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: 8 ===================================== Write number: 703 Temperature: 0.600000 Total energy: -386.365442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.365442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.374885 (E_RNA) where: Base-Base interactions energy: -275.959 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.000 local terms energy: -111.160934 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 703 Temperature: 0.644444 Total energy: -344.426031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528661 (E_RNA) where: Base-Base interactions energy: -237.522 where: short stacking energy: -92.049 Base-Backbone interact. energy: 0.118 local terms energy: -107.124005 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -20.215 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: 703 Temperature: 0.688889 Total energy: -342.093831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.093831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258634 (E_RNA) where: Base-Base interactions energy: -247.952 where: short stacking energy: -94.623 Base-Backbone interact. energy: 0.160 local terms energy: -94.542310 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 703 Temperature: 0.733333 Total energy: -333.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.482262 (E_RNA) where: Base-Base interactions energy: -246.666 where: short stacking energy: -108.715 Base-Backbone interact. energy: 0.701 local terms energy: -90.517530 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 3.196 (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: 4 ===================================== Write number: 703 Temperature: 0.777778 Total energy: -325.443467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.443467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021537 (E_RNA) where: Base-Base interactions energy: -224.438 where: short stacking energy: -89.897 Base-Backbone interact. energy: -1.540 local terms energy: -101.043817 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 1.578 (S_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: 703 Temperature: 0.822222 Total energy: -327.965335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.965335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.306600 (E_RNA) where: Base-Base interactions energy: -232.002 where: short stacking energy: -97.178 Base-Backbone interact. energy: -0.633 local terms energy: -101.817215 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 6.341 (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: 9 ===================================== Write number: 703 Temperature: 0.866667 Total energy: -313.738777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.775314 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -87.990 Base-Backbone interact. energy: -0.559 local terms energy: -82.801101 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -14.510 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: 7 ===================================== Write number: 703 Temperature: 0.911111 Total energy: -286.881236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.881236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.566711 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -83.375 Base-Backbone interact. energy: -1.016 local terms energy: -92.677073 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 703 Temperature: 0.955556 Total energy: -273.867774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.867774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.306775 (E_RNA) where: Base-Base interactions energy: -199.545 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.122 local terms energy: -74.639939 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -9.312 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: 10, replica: 5 ===================================== Write number: 703 Temperature: 1.000000 Total energy: -264.067062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.756461 (E_RNA) where: Base-Base interactions energy: -193.645 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.158 local terms energy: -81.954079 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 11.689 (S_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: 704 Temperature: 0.600000 Total energy: -387.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.333125 (E_RNA) where: Base-Base interactions energy: -271.187 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.000 local terms energy: -116.493344 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 704 Temperature: 0.644444 Total energy: -346.798071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.798071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832445 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -90.523 Base-Backbone interact. energy: -1.458 local terms energy: -101.864903 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -19.003 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: 2 ===================================== Write number: 704 Temperature: 0.688889 Total energy: -345.708721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.708721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.773289 (E_RNA) where: Base-Base interactions energy: -245.670 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.530 local terms energy: -99.626206 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 704 Temperature: 0.733333 Total energy: -329.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.168104 (E_RNA) where: Base-Base interactions energy: -228.085 where: short stacking energy: -91.421 Base-Backbone interact. energy: -1.235 local terms energy: -103.847919 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 3.595 (S_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: 0.777778 Total energy: -332.027799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.027799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.776983 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.059 local terms energy: -101.655640 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 7.749 (S_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: 704 Temperature: 0.822222 Total energy: -328.105217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.105217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.759740 (E_RNA) where: Base-Base interactions energy: -231.040 where: short stacking energy: -91.617 Base-Backbone interact. energy: -1.503 local terms energy: -97.216780 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 1.655 (S_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: 704 Temperature: 0.866667 Total energy: -309.564623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.564623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.041973 (E_RNA) where: Base-Base interactions energy: -220.834 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.368 local terms energy: -88.840019 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -14.344 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: 7 ===================================== Write number: 704 Temperature: 0.911111 Total energy: -289.306219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.306219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240243 (E_RNA) where: Base-Base interactions energy: -208.812 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.952 local terms energy: -86.012389 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 704 Temperature: 0.955556 Total energy: -271.167096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.850078 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -71.595 Base-Backbone interact. energy: 0.536 local terms energy: -83.372357 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -14.654 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: 10, replica: 5 ===================================== Write number: 704 Temperature: 1.000000 Total energy: -257.440949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.440949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.318368 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -80.763 Base-Backbone interact. energy: -1.524 local terms energy: -87.322000 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 12.877 (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: 8 ===================================== Write number: 705 Temperature: 0.600000 Total energy: -391.492673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.492673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.506450 (E_RNA) where: Base-Base interactions energy: -277.684 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.122 local terms energy: -113.700756 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -32.894 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: 705 Temperature: 0.644444 Total energy: -344.687797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.687797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.717284 (E_RNA) where: Base-Base interactions energy: -245.873 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.958 local terms energy: -98.247018 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.029 (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: 2 ===================================== Write number: 705 Temperature: 0.688889 Total energy: -342.458830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.458830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.482601 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.278 local terms energy: -86.672545 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 705 Temperature: 0.733333 Total energy: -330.985235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.814654 (E_RNA) where: Base-Base interactions energy: -232.768 where: short stacking energy: -103.882 Base-Backbone interact. energy: -0.699 local terms energy: -105.059221 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 705 Temperature: 0.777778 Total energy: -338.210072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.210072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.661947 (E_RNA) where: Base-Base interactions energy: -237.301 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.904 local terms energy: -102.456786 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 2.452 (S_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: 705 Temperature: 0.822222 Total energy: -313.331917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.331917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.587055 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.293 local terms energy: -85.674302 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -16.567 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: 4 ===================================== Write number: 705 Temperature: 0.866667 Total energy: -325.935584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.935584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.109503 (E_RNA) where: Base-Base interactions energy: -232.600 where: short stacking energy: -89.969 Base-Backbone interact. energy: -1.692 local terms energy: -92.230858 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 705 Temperature: 0.911111 Total energy: -296.131831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.131831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.995111 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -82.047 Base-Backbone interact. energy: -2.201 local terms energy: -85.223785 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 705 Temperature: 0.955556 Total energy: -262.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.228509 (E_RNA) where: Base-Base interactions energy: -191.766 where: short stacking energy: -72.137 Base-Backbone interact. energy: 1.481 local terms energy: -72.943603 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -8.309 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: 10, replica: 5 ===================================== Write number: 705 Temperature: 1.000000 Total energy: -252.302104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.302104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.198281 (E_RNA) where: Base-Base interactions energy: -182.508 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.715 local terms energy: -80.975388 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 11.896 (S_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: 706 Temperature: 0.600000 Total energy: -384.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.698365 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.001 local terms energy: -116.779533 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 706 Temperature: 0.644444 Total energy: -350.063674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063674 (E_RNA) where: Base-Base interactions energy: -241.447 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.710 local terms energy: -107.906470 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -20.241 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: 706 Temperature: 0.688889 Total energy: -340.578130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.578130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.814998 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.003 local terms energy: -110.085696 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 706 Temperature: 0.733333 Total energy: -338.335340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.335340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.369685 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.220 local terms energy: -91.787378 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 706 Temperature: 0.777778 Total energy: -330.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.564777 (E_RNA) where: Base-Base interactions energy: -232.120 where: short stacking energy: -97.881 Base-Backbone interact. energy: -1.327 local terms energy: -100.117890 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 2.881 (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: 9 ===================================== Write number: 706 Temperature: 0.822222 Total energy: -309.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.144901 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.101 local terms energy: -87.345044 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 706 Temperature: 0.866667 Total energy: -324.668086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.830074 (E_RNA) where: Base-Base interactions energy: -232.752 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.455 local terms energy: -92.493943 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 706 Temperature: 0.911111 Total energy: -282.489648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.789541 (E_RNA) where: Base-Base interactions energy: -205.997 where: short stacking energy: -80.910 Base-Backbone interact. energy: -0.152 local terms energy: -83.785120 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 706 Temperature: 0.955556 Total energy: -259.188185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.188185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363516 (E_RNA) where: Base-Base interactions energy: -185.941 where: short stacking energy: -70.993 Base-Backbone interact. energy: 0.490 local terms energy: -74.911885 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 1.175 (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: 5 ===================================== Write number: 706 Temperature: 1.000000 Total energy: -257.257464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.257464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765374 (E_RNA) where: Base-Base interactions energy: -179.107 where: short stacking energy: -78.903 Base-Backbone interact. energy: 1.113 local terms energy: -87.771586 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 8.508 (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: 8 ===================================== Write number: 707 Temperature: 0.600000 Total energy: -389.228941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.228941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485152 (E_RNA) where: Base-Base interactions energy: -273.049 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.320 local terms energy: -116.116255 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -31.950 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: 10 ===================================== Write number: 707 Temperature: 0.644444 Total energy: -338.553590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970093 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.166 local terms energy: -107.446810 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 707 Temperature: 0.688889 Total energy: -343.154244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360450 (E_RNA) where: Base-Base interactions energy: -236.958 where: short stacking energy: -87.183 Base-Backbone interact. energy: -1.583 local terms energy: -105.177908 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 707 Temperature: 0.733333 Total energy: -329.849766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.849766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.864343 (E_RNA) where: Base-Base interactions energy: -247.039 where: short stacking energy: -92.045 Base-Backbone interact. energy: -0.589 local terms energy: -82.236444 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -14.735 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: 707 Temperature: 0.777778 Total energy: -334.310751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.310751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280906 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.884 local terms energy: -98.953284 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 2.970 (S_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: 707 Temperature: 0.822222 Total energy: -319.031265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.031265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.486042 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.991 local terms energy: -93.446706 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -22.564 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: 7, replica: 9 ===================================== Write number: 707 Temperature: 0.866667 Total energy: -310.474789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.589410 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.136 local terms energy: -84.173007 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -14.888 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: 8, replica: 6 ===================================== Write number: 707 Temperature: 0.911111 Total energy: -267.073692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.073692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.368727 (E_RNA) where: Base-Base interactions energy: -193.573 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.290 local terms energy: -73.506117 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -7.358 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: 9, replica: 7 ===================================== Write number: 707 Temperature: 0.955556 Total energy: -283.755776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.025872 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.409 local terms energy: -87.411178 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 707 Temperature: 1.000000 Total energy: -269.000951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.000951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.317052 (E_RNA) where: Base-Base interactions energy: -190.666 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.081 local terms energy: -87.648731 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 9.316 (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: 708 Temperature: 0.600000 Total energy: -387.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.100827 (E_RNA) where: Base-Base interactions energy: -266.281 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.000 local terms energy: -121.132060 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 708 Temperature: 0.644444 Total energy: -341.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.515286 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.045 local terms energy: -104.281839 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 708 Temperature: 0.688889 Total energy: -334.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.215073 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.923 local terms energy: -91.927673 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -14.250 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: 1 ===================================== Write number: 708 Temperature: 0.733333 Total energy: -342.144503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.144503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313176 (E_RNA) where: Base-Base interactions energy: -241.192 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.407 local terms energy: -100.714880 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -19.552 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: 3 ===================================== Write number: 708 Temperature: 0.777778 Total energy: -319.193408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.389298 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -91.903 Base-Backbone interact. energy: -0.402 local terms energy: -91.577906 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 708 Temperature: 0.822222 Total energy: -327.744216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.852981 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -91.138 Base-Backbone interact. energy: -1.560 local terms energy: -92.214092 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 708 Temperature: 0.866667 Total energy: -314.817989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.817989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.933013 (E_RNA) where: Base-Base interactions energy: -227.578 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.291 local terms energy: -87.416606 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 708 Temperature: 0.911111 Total energy: -267.725146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.725146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.154434 (E_RNA) where: Base-Base interactions energy: -192.932 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.651 local terms energy: -74.572003 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -7.033 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: 708 Temperature: 0.955556 Total energy: -270.919183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.919183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.426696 (E_RNA) where: Base-Base interactions energy: -188.272 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.527 local terms energy: -92.855484 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 708 Temperature: 1.000000 Total energy: -292.967797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.967797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.667276 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -86.590 Base-Backbone interact. energy: -1.474 local terms energy: -93.517270 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 709 Temperature: 0.600000 Total energy: -384.241913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507786 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.238 local terms energy: -114.690606 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 709 Temperature: 0.644444 Total energy: -340.023438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.023438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066722 (E_RNA) where: Base-Base interactions energy: -243.530 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.835 local terms energy: -95.701912 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -15.030 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: 10 ===================================== Write number: 709 Temperature: 0.688889 Total energy: -343.181661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.181661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.961075 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.342 local terms energy: -109.837095 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 709 Temperature: 0.733333 Total energy: -341.049899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.049899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.063137 (E_RNA) where: Base-Base interactions energy: -241.502 where: short stacking energy: -92.132 Base-Backbone interact. energy: 0.474 local terms energy: -100.368479 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 709 Temperature: 0.777778 Total energy: -317.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.836037 (E_RNA) where: Base-Base interactions energy: -228.383 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.550 local terms energy: -90.902989 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 1.983 (S_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: 709 Temperature: 0.822222 Total energy: -315.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.012994 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.353 local terms energy: -89.949662 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 709 Temperature: 0.866667 Total energy: -326.944681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.944681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981448 (E_RNA) where: Base-Base interactions energy: -229.635 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.632 local terms energy: -96.877181 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 709 Temperature: 0.911111 Total energy: -277.517729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.517729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.671564 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.860 local terms energy: -70.772904 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -9.003 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: 5 ===================================== Write number: 709 Temperature: 0.955556 Total energy: -271.470549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.470549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.527934 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -87.888 Base-Backbone interact. energy: -1.653 local terms energy: -92.310703 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 709 Temperature: 1.000000 Total energy: -281.849971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.849971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.491931 (E_RNA) where: Base-Base interactions energy: -197.946 where: short stacking energy: -77.063 Base-Backbone interact. energy: -2.028 local terms energy: -88.701819 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 710 Temperature: 0.600000 Total energy: -382.954356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.109754 (E_RNA) where: Base-Base interactions energy: -265.459 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.630 local terms energy: -117.020492 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -31.089 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: 2 ===================================== Write number: 710 Temperature: 0.644444 Total energy: -343.509824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.568908 (E_RNA) where: Base-Base interactions energy: -246.417 where: short stacking energy: -92.832 Base-Backbone interact. energy: 0.494 local terms energy: -97.646028 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -16.764 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: 710 Temperature: 0.688889 Total energy: -335.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472538 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -92.607 Base-Backbone interact. energy: -1.534 local terms energy: -94.818778 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -16.489 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: 10 ===================================== Write number: 710 Temperature: 0.733333 Total energy: -335.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.439812 (E_RNA) where: Base-Base interactions energy: -237.035 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.017 local terms energy: -105.616935 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 710 Temperature: 0.777778 Total energy: -326.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.647171 (E_RNA) where: Base-Base interactions energy: -231.191 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.389 local terms energy: -95.435030 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 710 Temperature: 0.822222 Total energy: -329.167537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.167537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.003159 (E_RNA) where: Base-Base interactions energy: -235.956 where: short stacking energy: -107.210 Base-Backbone interact. energy: -1.044 local terms energy: -94.485690 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 710 Temperature: 0.866667 Total energy: -325.068629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.068629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.078732 (E_RNA) where: Base-Base interactions energy: -227.481 where: short stacking energy: -89.166 Base-Backbone interact. energy: -1.150 local terms energy: -96.796121 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 710 Temperature: 0.911111 Total energy: -279.778606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.778606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.929665 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.363 local terms energy: -73.833800 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -7.730 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: 7 ===================================== Write number: 710 Temperature: 0.955556 Total energy: -277.460788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.309048 (E_RNA) where: Base-Base interactions energy: -195.013 where: short stacking energy: -84.139 Base-Backbone interact. energy: -1.301 local terms energy: -86.995358 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 5.848 (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: 5 ===================================== Write number: 710 Temperature: 1.000000 Total energy: -281.350520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.350520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.780823 (E_RNA) where: Base-Base interactions energy: -199.148 where: short stacking energy: -93.798 Base-Backbone interact. energy: -1.058 local terms energy: -91.574809 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 10.430 (S_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: 711 Temperature: 0.600000 Total energy: -384.907019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.963369 (E_RNA) where: Base-Base interactions energy: -267.437 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.279 local terms energy: -117.247106 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.181 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: 1 ===================================== Write number: 711 Temperature: 0.644444 Total energy: -345.378714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.378714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518752 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -91.826 Base-Backbone interact. energy: -1.612 local terms energy: -103.575418 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 711 Temperature: 0.688889 Total energy: -347.773375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.773375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.850621 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -95.327 Base-Backbone interact. energy: -1.297 local terms energy: -93.705607 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -17.722 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: 9 ===================================== Write number: 711 Temperature: 0.733333 Total energy: -328.819488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.819488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.056284 (E_RNA) where: Base-Base interactions energy: -230.874 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.370 local terms energy: -98.120230 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 711 Temperature: 0.777778 Total energy: -334.740991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.740991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634967 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.006 local terms energy: -99.224221 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 711 Temperature: 0.822222 Total energy: -327.820814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726388 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.394 local terms energy: -96.288339 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 1.906 (S_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: 711 Temperature: 0.866667 Total energy: -320.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.756639 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.637 local terms energy: -95.340344 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -21.741 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: 8, replica: 6 ===================================== Write number: 711 Temperature: 0.911111 Total energy: -316.248438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.523562 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.119 local terms energy: -87.263317 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -15.993 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: 7 ===================================== Write number: 711 Temperature: 0.955556 Total energy: -279.986467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.986467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167247 (E_RNA) where: Base-Base interactions energy: -195.479 where: short stacking energy: -81.909 Base-Backbone interact. energy: -1.252 local terms energy: -90.312922 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 711 Temperature: 1.000000 Total energy: -275.597472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427490 (E_RNA) where: Base-Base interactions energy: -196.199 where: short stacking energy: -87.262 Base-Backbone interact. energy: -0.778 local terms energy: -90.451025 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 11.830 (S_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: 712 Temperature: 0.600000 Total energy: -385.210076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.210076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.266323 (E_RNA) where: Base-Base interactions energy: -271.199 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.631 local terms energy: -113.435585 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -30.051 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: 2, replica: 1 ===================================== Write number: 712 Temperature: 0.644444 Total energy: -346.198964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.198964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256630 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -95.333 Base-Backbone interact. energy: 2.292 local terms energy: -103.150724 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -19.542 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: 9 ===================================== Write number: 712 Temperature: 0.688889 Total energy: -339.504219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.504219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.579156 (E_RNA) where: Base-Base interactions energy: -239.346 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.385 local terms energy: -100.052251 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 712 Temperature: 0.733333 Total energy: -332.595712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.595712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720709 (E_RNA) where: Base-Base interactions energy: -233.478 where: short stacking energy: -91.400 Base-Backbone interact. energy: 0.336 local terms energy: -99.578503 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -18.334 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: 3 ===================================== Write number: 712 Temperature: 0.777778 Total energy: -323.653426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.249933 (E_RNA) where: Base-Base interactions energy: -231.326 where: short stacking energy: -95.573 Base-Backbone interact. energy: -1.416 local terms energy: -92.507797 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 1.597 (S_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: 712 Temperature: 0.822222 Total energy: -334.848060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.848060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.937574 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.004 local terms energy: -108.507495 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 712 Temperature: 0.866667 Total energy: -311.034665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.034665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.171237 (E_RNA) where: Base-Base interactions energy: -225.030 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.130 local terms energy: -86.011157 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -12.845 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: 4 ===================================== Write number: 712 Temperature: 0.911111 Total energy: -317.358784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.358784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144736 (E_RNA) where: Base-Base interactions energy: -227.327 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.967 local terms energy: -89.850674 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -19.264 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: 9, replica: 5 ===================================== Write number: 712 Temperature: 0.955556 Total energy: -280.045645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.045645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.845504 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -93.441 Base-Backbone interact. energy: -0.271 local terms energy: -85.839606 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 9.800 (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: 7 ===================================== Write number: 712 Temperature: 1.000000 Total energy: -271.984818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376470 (E_RNA) where: Base-Base interactions energy: -198.022 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.550 local terms energy: -80.804376 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 7.392 (S_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: 713 Temperature: 0.600000 Total energy: -380.025895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.025895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067663 (E_RNA) where: Base-Base interactions energy: -268.233 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.000 local terms energy: -111.834591 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -30.118 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: 713 Temperature: 0.644444 Total energy: -339.721307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.721307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.862500 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.396 local terms energy: -101.915322 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -17.671 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: 1 ===================================== Write number: 713 Temperature: 0.688889 Total energy: -341.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158215 (E_RNA) where: Base-Base interactions energy: -236.482 where: short stacking energy: -93.069 Base-Backbone interact. energy: -1.044 local terms energy: -103.811015 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.073 (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: 713 Temperature: 0.733333 Total energy: -333.589151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.589151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.623722 (E_RNA) where: Base-Base interactions energy: -240.021 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.008 local terms energy: -93.934671 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 713 Temperature: 0.777778 Total energy: -326.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.517254 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -94.763 Base-Backbone interact. energy: -1.816 local terms energy: -89.382652 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 1.180 (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: 10 ===================================== Write number: 713 Temperature: 0.822222 Total energy: -333.801105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.801105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.931546 (E_RNA) where: Base-Base interactions energy: -240.913 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.045 local terms energy: -99.083644 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 713 Temperature: 0.866667 Total energy: -325.183549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.374552 (E_RNA) where: Base-Base interactions energy: -237.768 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.119 local terms energy: -87.487497 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -15.002 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: 4 ===================================== Write number: 713 Temperature: 0.911111 Total energy: -316.756665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.756665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.595154 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -86.488 Base-Backbone interact. energy: -1.514 local terms energy: -90.728368 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 1.838 (S_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: 713 Temperature: 0.955556 Total energy: -280.591883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.591883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.782272 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -92.836 Base-Backbone interact. energy: -1.218 local terms energy: -92.180442 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 15.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 713 Temperature: 1.000000 Total energy: -278.114571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.114571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.599587 (E_RNA) where: Base-Base interactions energy: -196.214 where: short stacking energy: -73.476 Base-Backbone interact. energy: -0.360 local terms energy: -86.025282 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 4.485 (S_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: 714 Temperature: 0.600000 Total energy: -383.729488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729488 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.001 local terms energy: -116.685002 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 714 Temperature: 0.644444 Total energy: -342.258913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.339911 (E_RNA) where: Base-Base interactions energy: -240.251 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.014 local terms energy: -102.074645 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -19.496 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: 2 ===================================== Write number: 714 Temperature: 0.688889 Total energy: -344.597396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000359 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.480 local terms energy: -98.802145 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 714 Temperature: 0.733333 Total energy: -332.360569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.360569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.580088 (E_RNA) where: Base-Base interactions energy: -232.696 where: short stacking energy: -88.947 Base-Backbone interact. energy: 0.702 local terms energy: -100.586248 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -19.350 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: 10 ===================================== Write number: 714 Temperature: 0.777778 Total energy: -332.507313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.122264 (E_RNA) where: Base-Base interactions energy: -241.485 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.287 local terms energy: -97.350049 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 6.615 (S_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: 714 Temperature: 0.822222 Total energy: -335.438808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.438808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.713161 (E_RNA) where: Base-Base interactions energy: -230.123 where: short stacking energy: -94.972 Base-Backbone interact. energy: -1.466 local terms energy: -105.124611 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 1.274 (S_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: 714 Temperature: 0.866667 Total energy: -322.562325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.562325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.585726 (E_RNA) where: Base-Base interactions energy: -223.032 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.973 local terms energy: -101.117401 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 2.023 (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: 6 ===================================== Write number: 714 Temperature: 0.911111 Total energy: -320.505327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.505327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711089 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.082 local terms energy: -88.663702 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -15.661 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: 5 ===================================== Write number: 714 Temperature: 0.955556 Total energy: -272.889590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.889590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388941 (E_RNA) where: Base-Base interactions energy: -202.468 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.287 local terms energy: -87.215632 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 16.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 714 Temperature: 1.000000 Total energy: -263.494803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.494803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.270238 (E_RNA) where: Base-Base interactions energy: -190.925 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.376 local terms energy: -77.969252 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 5.775 (S_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: 715 Temperature: 0.600000 Total energy: -387.801368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.801368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.809724 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.000 local terms energy: -118.850800 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 715 Temperature: 0.644444 Total energy: -349.947074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.947074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.027245 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.713 local terms energy: -94.949909 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -17.400 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: 715 Temperature: 0.688889 Total energy: -332.631553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.631553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.703888 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.569 local terms energy: -94.034723 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 715 Temperature: 0.733333 Total energy: -337.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.678870 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -91.348 Base-Backbone interact. energy: -1.050 local terms energy: -102.827718 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -21.743 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: 10 ===================================== Write number: 715 Temperature: 0.777778 Total energy: -334.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.036135 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.567 local terms energy: -103.361745 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 715 Temperature: 0.822222 Total energy: -325.933176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143384 (E_RNA) where: Base-Base interactions energy: -232.178 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.595 local terms energy: -94.369667 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 1.210 (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: 4 ===================================== Write number: 715 Temperature: 0.866667 Total energy: -322.170007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.231329 (E_RNA) where: Base-Base interactions energy: -228.897 where: short stacking energy: -87.128 Base-Backbone interact. energy: -2.177 local terms energy: -91.296294 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 715 Temperature: 0.911111 Total energy: -311.372914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.789379 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.228 local terms energy: -78.620434 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -17.452 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: 5 ===================================== Write number: 715 Temperature: 0.955556 Total energy: -257.766763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.766763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.352378 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -86.728 Base-Backbone interact. energy: 0.986 local terms energy: -82.998568 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 15.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 715 Temperature: 1.000000 Total energy: -257.223624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.223624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.577627 (E_RNA) where: Base-Base interactions energy: -181.131 where: short stacking energy: -75.153 Base-Backbone interact. energy: -0.256 local terms energy: -81.191115 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 5.354 (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: 8 ===================================== Write number: 716 Temperature: 0.600000 Total energy: -381.438590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.438590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.504929 (E_RNA) where: Base-Base interactions energy: -268.771 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.000 local terms energy: -113.019238 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 716 Temperature: 0.644444 Total energy: -356.015448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.015448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.071095 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -95.652 Base-Backbone interact. energy: -0.712 local terms energy: -101.125039 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -17.583 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: 9 ===================================== Write number: 716 Temperature: 0.688889 Total energy: -342.980709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.980709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996864 (E_RNA) where: Base-Base interactions energy: -242.391 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.488 local terms energy: -100.118493 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -17.647 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: 1 ===================================== Write number: 716 Temperature: 0.733333 Total energy: -338.430738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.483525 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -89.984 Base-Backbone interact. energy: -1.159 local terms energy: -99.146436 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -19.343 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: 716 Temperature: 0.777778 Total energy: -327.708528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.708528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.245866 (E_RNA) where: Base-Base interactions energy: -234.457 where: short stacking energy: -93.639 Base-Backbone interact. energy: -0.904 local terms energy: -95.575978 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 716 Temperature: 0.822222 Total energy: -330.497854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.497854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.645590 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.325 local terms energy: -103.137467 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 716 Temperature: 0.866667 Total energy: -321.497288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.497288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.587643 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -89.690 Base-Backbone interact. energy: 0.041 local terms energy: -84.355861 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -14.394 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: 4 ===================================== Write number: 716 Temperature: 0.911111 Total energy: -315.308015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.121801 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -86.159 Base-Backbone interact. energy: -1.019 local terms energy: -93.499818 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 1.814 (S_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: 716 Temperature: 0.955556 Total energy: -267.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.430970 (E_RNA) where: Base-Base interactions energy: -188.312 where: short stacking energy: -66.475 Base-Backbone interact. energy: -1.431 local terms energy: -83.429791 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 716 Temperature: 1.000000 Total energy: -252.382840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.382840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.528552 (E_RNA) where: Base-Base interactions energy: -179.614 where: short stacking energy: -82.069 Base-Backbone interact. energy: 0.476 local terms energy: -88.391024 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 15.146 (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: 8 ===================================== Write number: 717 Temperature: 0.600000 Total energy: -376.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890424 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.046 local terms energy: -111.542503 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -32.031 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: 717 Temperature: 0.644444 Total energy: -355.971719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.971719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.180792 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -95.222 Base-Backbone interact. energy: -0.722 local terms energy: -101.157097 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -14.580 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: 9 ===================================== Write number: 717 Temperature: 0.688889 Total energy: -340.005741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.005741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.130127 (E_RNA) where: Base-Base interactions energy: -240.778 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.313 local terms energy: -99.038581 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -15.878 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: 717 Temperature: 0.733333 Total energy: -336.784788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.784788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.038947 (E_RNA) where: Base-Base interactions energy: -235.426 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.519 local terms energy: -101.362353 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 717 Temperature: 0.777778 Total energy: -330.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.907939 (E_RNA) where: Base-Base interactions energy: -245.306 where: short stacking energy: -99.970 Base-Backbone interact. energy: -1.042 local terms energy: -85.560656 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -20.448 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: 6, replica: 10 ===================================== Write number: 717 Temperature: 0.822222 Total energy: -330.467028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.467028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.421694 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.060 local terms energy: -103.903416 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 7.955 (S_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: 717 Temperature: 0.866667 Total energy: -312.406902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.406902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.730987 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.106 local terms energy: -78.346874 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -12.224 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: 8, replica: 4 ===================================== Write number: 717 Temperature: 0.911111 Total energy: -299.013476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.013476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.246672 (E_RNA) where: Base-Base interactions energy: -215.242 where: short stacking energy: -82.019 Base-Backbone interact. energy: -0.645 local terms energy: -83.359513 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -15.272 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: 7 ===================================== Write number: 717 Temperature: 0.955556 Total energy: -265.411938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.411938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.808008 (E_RNA) where: Base-Base interactions energy: -189.399 where: short stacking energy: -70.220 Base-Backbone interact. energy: -1.139 local terms energy: -81.146491 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 717 Temperature: 1.000000 Total energy: -263.412564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.412564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.519803 (E_RNA) where: Base-Base interactions energy: -197.382 where: short stacking energy: -92.368 Base-Backbone interact. energy: 0.525 local terms energy: -83.661885 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 17.107 (S_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: 718 Temperature: 0.600000 Total energy: -377.347446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.347446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438949 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.001 local terms energy: -111.131253 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -31.336 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: 2 ===================================== Write number: 718 Temperature: 0.644444 Total energy: -353.401597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.401597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.412550 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -95.198 Base-Backbone interact. energy: 1.514 local terms energy: -98.163847 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 718 Temperature: 0.688889 Total energy: -338.810778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.810778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.828197 (E_RNA) where: Base-Base interactions energy: -238.157 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.039 local terms energy: -100.691966 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 718 Temperature: 0.733333 Total energy: -331.060965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.157343 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -88.532 Base-Backbone interact. energy: 0.448 local terms energy: -95.214107 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -18.535 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: 718 Temperature: 0.777778 Total energy: -334.803522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.803522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.108621 (E_RNA) where: Base-Base interactions energy: -244.571 where: short stacking energy: -102.686 Base-Backbone interact. energy: -1.632 local terms energy: -89.905247 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -19.718 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: 6, replica: 10 ===================================== Write number: 718 Temperature: 0.822222 Total energy: -334.802089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.802089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.859087 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.018 local terms energy: -106.456048 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -28.739 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: 7, replica: 6 ===================================== Write number: 718 Temperature: 0.866667 Total energy: -315.485615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.793908 (E_RNA) where: Base-Base interactions energy: -235.697 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.089 local terms energy: -80.007674 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -9.225 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: 718 Temperature: 0.911111 Total energy: -298.699085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.699085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.037447 (E_RNA) where: Base-Base interactions energy: -209.556 where: short stacking energy: -78.483 Base-Backbone interact. energy: -1.259 local terms energy: -88.691906 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 718 Temperature: 0.955556 Total energy: -252.140123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.140123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.146658 (E_RNA) where: Base-Base interactions energy: -183.199 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.334 local terms energy: -81.613392 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 13.007 (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: 7 ===================================== Write number: 718 Temperature: 1.000000 Total energy: -257.476365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.476365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.797688 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.484 local terms energy: -84.054205 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -14.448 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: 8 ===================================== Write number: 719 Temperature: 0.600000 Total energy: -382.635245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.635245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.675498 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.001 local terms energy: -113.875198 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -31.895 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: 719 Temperature: 0.644444 Total energy: -356.861850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.861850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.952588 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.074 local terms energy: -100.018241 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 719 Temperature: 0.688889 Total energy: -338.613384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.613384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.136151 (E_RNA) where: Base-Base interactions energy: -236.924 where: short stacking energy: -89.732 Base-Backbone interact. energy: -1.341 local terms energy: -101.559669 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 719 Temperature: 0.733333 Total energy: -331.790181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.790181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.892856 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -101.313 Base-Backbone interact. energy: -1.303 local terms energy: -86.688715 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 719 Temperature: 0.777778 Total energy: -320.778934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.778934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.896763 (E_RNA) where: Base-Base interactions energy: -223.671 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.420 local terms energy: -96.805963 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -19.203 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: 719 Temperature: 0.822222 Total energy: -329.465781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.461233 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.088 local terms energy: -106.111201 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 7.995 (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: 6 ===================================== Write number: 719 Temperature: 0.866667 Total energy: -320.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.821520 (E_RNA) where: Base-Base interactions energy: -227.451 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.090 local terms energy: -93.280874 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -16.336 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: 4 ===================================== Write number: 719 Temperature: 0.911111 Total energy: -304.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.471318 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.242 local terms energy: -87.119592 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 719 Temperature: 0.955556 Total energy: -257.939370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.939370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.997281 (E_RNA) where: Base-Base interactions energy: -177.389 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.933 local terms energy: -88.674877 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 9.058 (S_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: 719 Temperature: 1.000000 Total energy: -282.283768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.283768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.339463 (E_RNA) where: Base-Base interactions energy: -202.667 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.386 local terms energy: -83.286252 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 4.056 (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: 8 ===================================== Write number: 720 Temperature: 0.600000 Total energy: -385.004854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.004854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.016018 (E_RNA) where: Base-Base interactions energy: -272.975 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.001 local terms energy: -112.407698 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 720 Temperature: 0.644444 Total energy: -348.054299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.139004 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -92.875 Base-Backbone interact. energy: -1.272 local terms energy: -97.999431 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.085 (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: 1 ===================================== Write number: 720 Temperature: 0.688889 Total energy: -341.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.592426 (E_RNA) where: Base-Base interactions energy: -239.738 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.523 local terms energy: -102.923426 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 720 Temperature: 0.733333 Total energy: -331.716772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.716772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.739975 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -103.126 Base-Backbone interact. energy: 0.496 local terms energy: -87.178839 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 720 Temperature: 0.777778 Total energy: -342.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.319264 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.335 local terms energy: -110.864080 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 7.736 (S_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: 720 Temperature: 0.822222 Total energy: -322.274573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281673 (E_RNA) where: Base-Base interactions energy: -232.509 where: short stacking energy: -82.771 Base-Backbone interact. energy: 0.260 local terms energy: -90.032705 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -18.030 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: 4 ===================================== Write number: 720 Temperature: 0.866667 Total energy: -299.643039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979964 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.604 local terms energy: -90.816473 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 720 Temperature: 0.911111 Total energy: -316.625445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.625445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.105119 (E_RNA) where: Base-Base interactions energy: -237.391 where: short stacking energy: -91.463 Base-Backbone interact. energy: 0.351 local terms energy: -80.064716 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -15.062 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: 7 ===================================== Write number: 720 Temperature: 0.955556 Total energy: -284.025636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.025636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718236 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.385 local terms energy: -82.229497 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 5.693 (S_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: 720 Temperature: 1.000000 Total energy: -253.423527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.423527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.975640 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.472 local terms energy: -90.356944 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 8.552 (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: 8 ===================================== Write number: 721 Temperature: 0.600000 Total energy: -384.570410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.570410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587809 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.000 local terms energy: -116.477950 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 721 Temperature: 0.644444 Total energy: -352.457521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.457521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.697935 (E_RNA) where: Base-Base interactions energy: -254.310 where: short stacking energy: -95.496 Base-Backbone interact. energy: 1.853 local terms energy: -100.692296 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 721 Temperature: 0.688889 Total energy: -346.927652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.069418 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -95.709 Base-Backbone interact. energy: -1.478 local terms energy: -101.849635 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 721 Temperature: 0.733333 Total energy: -338.557812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.557812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077213 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.086 local terms energy: -101.382910 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 721 Temperature: 0.777778 Total energy: -326.017639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209014 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -95.980 Base-Backbone interact. energy: -1.145 local terms energy: -87.351391 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 721 Temperature: 0.822222 Total energy: -300.927665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.964925 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -73.324 Base-Backbone interact. energy: -1.210 local terms energy: -87.354760 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 721 Temperature: 0.866667 Total energy: -318.917173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.917173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.143380 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.525 local terms energy: -85.977040 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -13.260 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: 6 ===================================== Write number: 721 Temperature: 0.911111 Total energy: -307.492788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.591627 (E_RNA) where: Base-Base interactions energy: -229.168 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.237 local terms energy: -78.198004 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 721 Temperature: 0.955556 Total energy: -277.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.432906 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.387 local terms energy: -84.328839 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 5.814 (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: 5 ===================================== Write number: 721 Temperature: 1.000000 Total energy: -275.020527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.767151 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -89.222 Base-Backbone interact. energy: -1.038 local terms energy: -87.047107 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 8.747 (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: 8 ===================================== Write number: 722 Temperature: 0.600000 Total energy: -387.826266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.826266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.908512 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.000 local terms energy: -117.982619 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -30.614 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: 722 Temperature: 0.644444 Total energy: -349.415631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.415631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.529210 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -95.088 Base-Backbone interact. energy: -0.706 local terms energy: -95.632790 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 722 Temperature: 0.688889 Total energy: -354.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.612135 (E_RNA) where: Base-Base interactions energy: -247.125 where: short stacking energy: -94.057 Base-Backbone interact. energy: -1.183 local terms energy: -106.695290 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 722 Temperature: 0.733333 Total energy: -336.278183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.278183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.270320 (E_RNA) where: Base-Base interactions energy: -238.588 where: short stacking energy: -105.534 Base-Backbone interact. energy: -0.068 local terms energy: -105.614218 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 7.992 (S_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: 722 Temperature: 0.777778 Total energy: -312.518025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.518025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.349742 (E_RNA) where: Base-Base interactions energy: -219.399 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.962 local terms energy: -94.015296 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 722 Temperature: 0.822222 Total energy: -322.032191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.322433 (E_RNA) where: Base-Base interactions energy: -228.925 where: short stacking energy: -88.118 Base-Backbone interact. energy: -1.120 local terms energy: -93.926420 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 722 Temperature: 0.866667 Total energy: -305.871780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.871780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.912729 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -73.600 Base-Backbone interact. energy: -0.633 local terms energy: -95.750378 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -15.447 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: 6 ===================================== Write number: 722 Temperature: 0.911111 Total energy: -299.286507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.286507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.386524 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -81.141 Base-Backbone interact. energy: 0.534 local terms energy: -72.454082 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -12.829 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: 5 ===================================== Write number: 722 Temperature: 0.955556 Total energy: -277.385474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.385474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.138126 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -88.097 Base-Backbone interact. energy: -1.205 local terms energy: -84.832898 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 9.753 (S_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: 722 Temperature: 1.000000 Total energy: -261.236575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.322737 (E_RNA) where: Base-Base interactions energy: -184.756 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.468 local terms energy: -81.099104 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 5.086 (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: 8 ===================================== Write number: 723 Temperature: 0.600000 Total energy: -390.307194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.307194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.323297 (E_RNA) where: Base-Base interactions energy: -272.180 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.001 local terms energy: -118.151009 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 723 Temperature: 0.644444 Total energy: -352.443142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.443142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443142 (E_RNA) where: Base-Base interactions energy: -252.036 where: short stacking energy: -100.060 Base-Backbone interact. energy: -1.347 local terms energy: -99.060175 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -22.513 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: 723 Temperature: 0.688889 Total energy: -347.274253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.274253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.349328 (E_RNA) where: Base-Base interactions energy: -244.430 where: short stacking energy: -94.694 Base-Backbone interact. energy: 0.388 local terms energy: -103.461773 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 723 Temperature: 0.733333 Total energy: -339.448516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.448516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431860 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.273 local terms energy: -105.338040 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 723 Temperature: 0.777778 Total energy: -324.812078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.812078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.088160 (E_RNA) where: Base-Base interactions energy: -226.423 where: short stacking energy: -88.216 Base-Backbone interact. energy: -2.010 local terms energy: -96.655499 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -18.745 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: 9 ===================================== Write number: 723 Temperature: 0.822222 Total energy: -321.375051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.375051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.460857 (E_RNA) where: Base-Base interactions energy: -233.600 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.890 local terms energy: -86.969912 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -17.324 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: 723 Temperature: 0.866667 Total energy: -313.251758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.251758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.444040 (E_RNA) where: Base-Base interactions energy: -221.876 where: short stacking energy: -87.217 Base-Backbone interact. energy: -1.966 local terms energy: -91.602146 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 2.192 (S_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: 723 Temperature: 0.911111 Total energy: -301.430409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.430409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.872119 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -76.843 Base-Backbone interact. energy: 0.777 local terms energy: -75.530817 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -10.764 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: 5 ===================================== Write number: 723 Temperature: 0.955556 Total energy: -265.481270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.481270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.843604 (E_RNA) where: Base-Base interactions energy: -191.286 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.819 local terms energy: -82.739090 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 9.362 (S_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: 723 Temperature: 1.000000 Total energy: -258.980587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.980587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.411041 (E_RNA) where: Base-Base interactions energy: -184.335 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.189 local terms energy: -80.116932 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 724 Temperature: 0.600000 Total energy: -360.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.330074 (E_RNA) where: Base-Base interactions energy: -256.172 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.526 local terms energy: -103.631710 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -22.090 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: 724 Temperature: 0.644444 Total energy: -378.218908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.218908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.223909 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.003 local terms energy: -110.975950 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 724 Temperature: 0.688889 Total energy: -346.261861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.261861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.288798 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.734 local terms energy: -98.775815 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -16.963 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: 724 Temperature: 0.733333 Total energy: -336.616023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.616023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.790453 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.006 local terms energy: -104.647469 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 724 Temperature: 0.777778 Total energy: -322.621744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.621744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.669729 (E_RNA) where: Base-Base interactions energy: -227.615 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.354 local terms energy: -94.700721 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -20.948 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: 4 ===================================== Write number: 724 Temperature: 0.822222 Total energy: -324.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.007982 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.003 local terms energy: -87.659241 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 724 Temperature: 0.866667 Total energy: -311.822020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.822020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.920572 (E_RNA) where: Base-Base interactions energy: -223.565 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.118 local terms energy: -88.238497 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -15.670 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: 3 ===================================== Write number: 724 Temperature: 0.911111 Total energy: -315.655842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.728598 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -89.073 Base-Backbone interact. energy: 0.380 local terms energy: -89.875650 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 724 Temperature: 0.955556 Total energy: -263.683287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.683287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.771065 (E_RNA) where: Base-Base interactions energy: -185.034 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.301 local terms energy: -84.413173 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 724 Temperature: 1.000000 Total energy: -287.473792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.473792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.379018 (E_RNA) where: Base-Base interactions energy: -206.573 where: short stacking energy: -84.513 Base-Backbone interact. energy: 0.297 local terms energy: -91.103270 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 9.905 (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: 725 Temperature: 0.600000 Total energy: -361.378655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.378655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.440755 (E_RNA) where: Base-Base interactions energy: -250.602 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.313 local terms energy: -110.795687 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 725 Temperature: 0.644444 Total energy: -381.989999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.989999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.989999 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.000 local terms energy: -109.194880 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 725 Temperature: 0.688889 Total energy: -344.972749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.972749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.691295 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.525 local terms energy: -97.190287 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.719 (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: 10 ===================================== Write number: 725 Temperature: 0.733333 Total energy: -339.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768019 (E_RNA) where: Base-Base interactions energy: -245.010 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.141 local terms energy: -103.029876 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 725 Temperature: 0.777778 Total energy: -325.065922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.065922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.178359 (E_RNA) where: Base-Base interactions energy: -225.209 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.995 local terms energy: -98.974338 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -18.527 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: 6, replica: 4 ===================================== Write number: 725 Temperature: 0.822222 Total energy: -338.922566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.922566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016055 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -90.015 Base-Backbone interact. energy: -1.703 local terms energy: -102.921143 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 725 Temperature: 0.866667 Total energy: -307.729185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.729185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.817081 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.813 local terms energy: -82.926366 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -16.446 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: 3 ===================================== Write number: 725 Temperature: 0.911111 Total energy: -315.003140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.003140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.095834 (E_RNA) where: Base-Base interactions energy: -229.518 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.458 local terms energy: -87.745594 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 725 Temperature: 0.955556 Total energy: -276.363510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.363510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072948 (E_RNA) where: Base-Base interactions energy: -193.303 where: short stacking energy: -72.430 Base-Backbone interact. energy: 0.148 local terms energy: -87.918156 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 4.709 (S_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: 725 Temperature: 1.000000 Total energy: -295.122561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.122561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.938842 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.823 local terms energy: -90.287539 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 9.816 (S_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: 726 Temperature: 0.600000 Total energy: -384.924442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.924442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.966294 (E_RNA) where: Base-Base interactions energy: -273.211 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.435 local terms energy: -113.118274 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 726 Temperature: 0.644444 Total energy: -359.845102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.845102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869300 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.935 local terms energy: -109.996638 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 726 Temperature: 0.688889 Total energy: -341.867796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.867796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.458956 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.541 local terms energy: -97.150019 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -18.323 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: 4, replica: 10 ===================================== Write number: 726 Temperature: 0.733333 Total energy: -340.465312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.465312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.431913 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.001 local terms energy: -108.531651 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 726 Temperature: 0.777778 Total energy: -337.451071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.494802 (E_RNA) where: Base-Base interactions energy: -245.566 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.640 local terms energy: -91.288705 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -17.216 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: 4 ===================================== Write number: 726 Temperature: 0.822222 Total energy: -319.063385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.063385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.282121 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -89.283 Base-Backbone interact. energy: -1.389 local terms energy: -89.634192 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -18.976 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: 3 ===================================== Write number: 726 Temperature: 0.866667 Total energy: -319.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.482698 (E_RNA) where: Base-Base interactions energy: -234.904 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.406 local terms energy: -85.687130 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 726 Temperature: 0.911111 Total energy: -306.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.689238 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -84.595 Base-Backbone interact. energy: -1.024 local terms energy: -79.333787 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -16.460 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: 5 ===================================== Write number: 726 Temperature: 0.955556 Total energy: -279.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.322344 (E_RNA) where: Base-Base interactions energy: -197.594 where: short stacking energy: -83.885 Base-Backbone interact. energy: -1.387 local terms energy: -90.493957 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 726 Temperature: 1.000000 Total energy: -278.748738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.435459 (E_RNA) where: Base-Base interactions energy: -196.452 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.236 local terms energy: -87.433870 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 727 Temperature: 0.600000 Total energy: -384.223528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321971 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.000 local terms energy: -116.353809 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 727 Temperature: 0.644444 Total energy: -348.087668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.087668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.854310 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.489 local terms energy: -97.706171 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -16.660 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: 3, replica: 1 ===================================== Write number: 727 Temperature: 0.688889 Total energy: -359.746218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.865244 (E_RNA) where: Base-Base interactions energy: -249.575 where: short stacking energy: -100.913 Base-Backbone interact. energy: 0.219 local terms energy: -110.528760 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 727 Temperature: 0.733333 Total energy: -325.010991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.010991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.434638 (E_RNA) where: Base-Base interactions energy: -225.562 where: short stacking energy: -77.872 Base-Backbone interact. energy: -1.225 local terms energy: -98.647973 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -16.533 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: 10 ===================================== Write number: 727 Temperature: 0.777778 Total energy: -330.865347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.865347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.433619 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.000 local terms energy: -106.336668 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 6.568 (S_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: 0.822222 Total energy: -320.193435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.109517 (E_RNA) where: Base-Base interactions energy: -228.093 where: short stacking energy: -85.397 Base-Backbone interact. energy: -1.314 local terms energy: -92.980704 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 727 Temperature: 0.866667 Total energy: -304.530514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.530514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.640536 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -84.105 Base-Backbone interact. energy: -1.015 local terms energy: -83.181740 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -16.361 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: 6 ===================================== Write number: 727 Temperature: 0.911111 Total energy: -303.590260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.590260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.597065 (E_RNA) where: Base-Base interactions energy: -224.707 where: short stacking energy: -85.011 Base-Backbone interact. energy: -0.245 local terms energy: -78.645530 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -16.002 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: 727 Temperature: 0.955556 Total energy: -279.825411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.825411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.240979 (E_RNA) where: Base-Base interactions energy: -198.744 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.265 local terms energy: -89.232027 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 8.416 (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: 7 ===================================== Write number: 727 Temperature: 1.000000 Total energy: -281.519540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.519540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429259 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.542 local terms energy: -90.815021 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 5.910 (S_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: 728 Temperature: 0.600000 Total energy: -389.278972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.278972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.452870 (E_RNA) where: Base-Base interactions energy: -268.855 where: short stacking energy: -114.732 Base-Backbone interact. energy: -0.124 local terms energy: -120.577676 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.174 (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: 2 ===================================== Write number: 728 Temperature: 0.644444 Total energy: -351.260277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969524 (E_RNA) where: Base-Base interactions energy: -249.351 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.454 local terms energy: -102.163957 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -17.153 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: 3, replica: 1 ===================================== Write number: 728 Temperature: 0.688889 Total energy: -351.711217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.913100 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.381 local terms energy: -104.310753 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 728 Temperature: 0.733333 Total energy: -327.436817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.436817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450379 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -84.144 Base-Backbone interact. energy: -0.861 local terms energy: -91.304929 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -18.216 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: 10 ===================================== Write number: 728 Temperature: 0.777778 Total energy: -336.053317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.053317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.477598 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.001 local terms energy: -107.667377 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 7.424 (S_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: 0.822222 Total energy: -314.945012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.945012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.758645 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -92.305 Base-Backbone interact. energy: 0.165 local terms energy: -84.745922 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 728 Temperature: 0.866667 Total energy: -318.168287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.266214 (E_RNA) where: Base-Base interactions energy: -235.072 where: short stacking energy: -89.147 Base-Backbone interact. energy: 1.211 local terms energy: -84.405333 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -15.014 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: 4 ===================================== Write number: 728 Temperature: 0.911111 Total energy: -308.569733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.569733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.839599 (E_RNA) where: Base-Base interactions energy: -214.534 where: short stacking energy: -81.679 Base-Backbone interact. energy: -1.393 local terms energy: -92.912541 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -16.151 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: 5 ===================================== Write number: 728 Temperature: 0.955556 Total energy: -282.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.486125 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -87.299 Base-Backbone interact. energy: -0.039 local terms energy: -95.855832 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 8.946 (S_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: 728 Temperature: 1.000000 Total energy: -277.688732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.608815 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.272 local terms energy: -86.502362 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 5.920 (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: 8 ===================================== Write number: 729 Temperature: 0.600000 Total energy: -386.133842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.133842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238620 (E_RNA) where: Base-Base interactions energy: -272.059 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.157 local terms energy: -114.022298 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -30.316 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: 729 Temperature: 0.644444 Total energy: -343.889917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.889917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.334373 (E_RNA) where: Base-Base interactions energy: -243.875 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.531 local terms energy: -100.928306 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 1.444 (S_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: 729 Temperature: 0.688889 Total energy: -348.856005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.856005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.153985 (E_RNA) where: Base-Base interactions energy: -239.692 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.602 local terms energy: -109.175556 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 729 Temperature: 0.733333 Total energy: -333.032805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.946746 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.002 local terms energy: -106.186148 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 7.914 (S_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: 729 Temperature: 0.777778 Total energy: -328.683883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.683883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794637 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.174 local terms energy: -94.817013 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -17.055 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: 6 ===================================== Write number: 729 Temperature: 0.822222 Total energy: -329.522772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.522772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.714120 (E_RNA) where: Base-Base interactions energy: -243.301 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.598 local terms energy: -85.815325 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -15.291 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: 3 ===================================== Write number: 729 Temperature: 0.866667 Total energy: -313.845241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.137922 (E_RNA) where: Base-Base interactions energy: -227.315 where: short stacking energy: -96.874 Base-Backbone interact. energy: 0.893 local terms energy: -89.668618 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 729 Temperature: 0.911111 Total energy: -286.658718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.658718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.383822 (E_RNA) where: Base-Base interactions energy: -205.779 where: short stacking energy: -92.304 Base-Backbone interact. energy: -1.280 local terms energy: -88.324507 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 8.725 (S_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: 729 Temperature: 0.955556 Total energy: -309.111070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.111070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.127027 (E_RNA) where: Base-Base interactions energy: -222.013 where: short stacking energy: -85.549 Base-Backbone interact. energy: -2.089 local terms energy: -85.029350 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 729 Temperature: 1.000000 Total energy: -255.047759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.047759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.164144 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.667 local terms energy: -78.804473 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 730 Temperature: 0.600000 Total energy: -387.020640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.020640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.288813 (E_RNA) where: Base-Base interactions energy: -271.985 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.001 local terms energy: -116.335709 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 730 Temperature: 0.644444 Total energy: -350.143962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.864976 (E_RNA) where: Base-Base interactions energy: -246.988 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.461 local terms energy: -103.415842 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -17.637 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: 3, replica: 10 ===================================== Write number: 730 Temperature: 0.688889 Total energy: -341.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.861346 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.598 local terms energy: -100.761436 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -26.860 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: 4, replica: 1 ===================================== Write number: 730 Temperature: 0.733333 Total energy: -346.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.233733 (E_RNA) where: Base-Base interactions energy: -241.613 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.643 local terms energy: -105.198347 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 730 Temperature: 0.777778 Total energy: -322.225221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.225221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.351586 (E_RNA) where: Base-Base interactions energy: -233.722 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.732 local terms energy: -87.897598 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -15.396 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: 9 ===================================== Write number: 730 Temperature: 0.822222 Total energy: -327.740603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.740603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.096701 (E_RNA) where: Base-Base interactions energy: -236.719 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.430 local terms energy: -90.947538 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -18.656 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: 7, replica: 3 ===================================== Write number: 730 Temperature: 0.866667 Total energy: -318.870305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.870305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.754587 (E_RNA) where: Base-Base interactions energy: -237.031 where: short stacking energy: -98.404 Base-Backbone interact. energy: 0.311 local terms energy: -85.381789 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 730 Temperature: 0.911111 Total energy: -283.212830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.212830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.158986 (E_RNA) where: Base-Base interactions energy: -197.530 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.619 local terms energy: -95.010694 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 9.946 (S_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: 0.955556 Total energy: -309.627128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.627128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.641852 (E_RNA) where: Base-Base interactions energy: -220.070 where: short stacking energy: -81.499 Base-Backbone interact. energy: -1.988 local terms energy: -88.202747 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 730 Temperature: 1.000000 Total energy: -271.611462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.611462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.166771 (E_RNA) where: Base-Base interactions energy: -192.916 where: short stacking energy: -77.052 Base-Backbone interact. energy: -0.242 local terms energy: -84.008314 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 5.555 (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: 731 Temperature: 0.600000 Total energy: -386.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.167423 (E_RNA) where: Base-Base interactions energy: -276.060 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.004 local terms energy: -110.408524 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 731 Temperature: 0.644444 Total energy: -342.798168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.798168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054557 (E_RNA) where: Base-Base interactions energy: -244.868 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.000 local terms energy: -104.186100 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 6.256 (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: 2 ===================================== Write number: 731 Temperature: 0.688889 Total energy: -342.182702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.182702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590191 (E_RNA) where: Base-Base interactions energy: -243.654 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.531 local terms energy: -98.405208 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -16.656 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: 4, replica: 1 ===================================== Write number: 731 Temperature: 0.733333 Total energy: -336.451483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522687 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.722 local terms energy: -96.943799 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -19.479 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: 6 ===================================== Write number: 731 Temperature: 0.777778 Total energy: -329.876806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.876806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.057766 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.594 local terms energy: -91.088078 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -13.242 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: 3 ===================================== Write number: 731 Temperature: 0.822222 Total energy: -323.188634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.282192 (E_RNA) where: Base-Base interactions energy: -243.193 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.815 local terms energy: -80.731147 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 731 Temperature: 0.866667 Total energy: -311.915935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.915935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.293505 (E_RNA) where: Base-Base interactions energy: -230.272 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.364 local terms energy: -81.656895 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -14.901 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: 4 ===================================== Write number: 731 Temperature: 0.911111 Total energy: -302.015781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.015781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.186993 (E_RNA) where: Base-Base interactions energy: -216.047 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.096 local terms energy: -87.223206 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 731 Temperature: 0.955556 Total energy: -275.957378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.957378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.391065 (E_RNA) where: Base-Base interactions energy: -199.123 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.507 local terms energy: -89.051735 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 731 Temperature: 1.000000 Total energy: -264.047855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.047855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.359780 (E_RNA) where: Base-Base interactions energy: -176.640 where: short stacking energy: -79.611 Base-Backbone interact. energy: -0.243 local terms energy: -94.477086 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 7.312 (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: 8 ===================================== Write number: 732 Temperature: 0.600000 Total energy: -384.251943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.251943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.427968 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.041 local terms energy: -113.114350 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -31.908 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: 10 ===================================== Write number: 732 Temperature: 0.644444 Total energy: -344.383132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.178992 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.001 local terms energy: -104.198124 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 6.796 (S_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: 732 Temperature: 0.688889 Total energy: -341.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.485449 (E_RNA) where: Base-Base interactions energy: -240.700 where: short stacking energy: -89.954 Base-Backbone interact. energy: 0.584 local terms energy: -101.369620 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -22.049 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: 732 Temperature: 0.733333 Total energy: -336.368285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.368285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.583184 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.801 local terms energy: -95.133903 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -17.153 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: 3 ===================================== Write number: 732 Temperature: 0.777778 Total energy: -326.132596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.132596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.761407 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.609 local terms energy: -92.285818 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.629 (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: 6 ===================================== Write number: 732 Temperature: 0.822222 Total energy: -317.211570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.211570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.530083 (E_RNA) where: Base-Base interactions energy: -233.455 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.296 local terms energy: -83.779361 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -16.354 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: 7, replica: 4 ===================================== Write number: 732 Temperature: 0.866667 Total energy: -307.358057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.358057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503709 (E_RNA) where: Base-Base interactions energy: -219.390 where: short stacking energy: -75.758 Base-Backbone interact. energy: -2.637 local terms energy: -85.848342 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.146 (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: 9 ===================================== Write number: 732 Temperature: 0.911111 Total energy: -311.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.480427 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.402 local terms energy: -79.037499 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -14.556 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: 9, replica: 7 ===================================== Write number: 732 Temperature: 0.955556 Total energy: -268.572067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.572067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.826904 (E_RNA) where: Base-Base interactions energy: -190.996 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.122 local terms energy: -83.414716 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 732 Temperature: 1.000000 Total energy: -269.997951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.997951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.945358 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -87.257 Base-Backbone interact. energy: -0.416 local terms energy: -86.436555 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 10.947 (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: 8 ===================================== Write number: 733 Temperature: 0.600000 Total energy: -385.516150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.516150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589509 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.000 local terms energy: -114.420751 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.785 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: 10 ===================================== Write number: 733 Temperature: 0.644444 Total energy: -349.319299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.319299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965191 (E_RNA) where: Base-Base interactions energy: -243.678 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.800 local terms energy: -111.487315 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 6.646 (S_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: 733 Temperature: 0.688889 Total energy: -349.179308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.179308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.200536 (E_RNA) where: Base-Base interactions energy: -246.988 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.553 local terms energy: -101.659493 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -21.076 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: 2 ===================================== Write number: 733 Temperature: 0.733333 Total energy: -341.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322930 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -97.082 Base-Backbone interact. energy: 0.567 local terms energy: -92.777770 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -15.911 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: 733 Temperature: 0.777778 Total energy: -328.029879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.661880 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.793 local terms energy: -88.110786 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 733 Temperature: 0.822222 Total energy: -314.764863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.764863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.847153 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -83.341 Base-Backbone interact. energy: -1.517 local terms energy: -93.597861 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 733 Temperature: 0.866667 Total energy: -316.978638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.978638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.375330 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.363 local terms energy: -84.457493 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -15.687 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: 8, replica: 9 ===================================== Write number: 733 Temperature: 0.911111 Total energy: -302.805855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.805855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.102114 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -89.425 Base-Backbone interact. energy: 2.712 local terms energy: -73.032433 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -15.308 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: 7 ===================================== Write number: 733 Temperature: 0.955556 Total energy: -269.275765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.641576 (E_RNA) where: Base-Base interactions energy: -187.548 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.525 local terms energy: -85.790879 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 733 Temperature: 1.000000 Total energy: -282.517934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.517934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.952146 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.817 local terms energy: -97.243314 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 9.434 (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: 8 ===================================== Write number: 734 Temperature: 0.600000 Total energy: -385.355757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.355757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.434561 (E_RNA) where: Base-Base interactions energy: -272.426 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.000 local terms energy: -113.008348 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -31.055 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: 2, replica: 10 ===================================== Write number: 734 Temperature: 0.644444 Total energy: -356.032251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.032251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.785150 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.004 local terms energy: -110.414082 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 6.753 (S_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: 734 Temperature: 0.688889 Total energy: -346.849695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.849695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.879833 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -99.499 Base-Backbone interact. energy: -0.657 local terms energy: -91.398909 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -14.117 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: 1 ===================================== Write number: 734 Temperature: 0.733333 Total energy: -346.699214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.699214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.778692 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.917 local terms energy: -105.812416 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -21.921 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: 3 ===================================== Write number: 734 Temperature: 0.777778 Total energy: -332.474645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.250772 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.680 local terms energy: -93.587583 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 734 Temperature: 0.822222 Total energy: -319.948199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.948199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.971357 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -86.059 Base-Backbone interact. energy: -1.117 local terms energy: -93.477222 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 734 Temperature: 0.866667 Total energy: -322.501951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.501951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.724732 (E_RNA) where: Base-Base interactions energy: -235.974 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.236 local terms energy: -86.514488 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -17.641 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: 6 ===================================== Write number: 734 Temperature: 0.911111 Total energy: -315.180891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.180891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331648 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.617 local terms energy: -81.765655 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -13.687 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: 734 Temperature: 0.955556 Total energy: -289.768050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.768050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.699925 (E_RNA) where: Base-Base interactions energy: -200.241 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.300 local terms energy: -98.159005 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 8.932 (S_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: 734 Temperature: 1.000000 Total energy: -265.542706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.542706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.846950 (E_RNA) where: Base-Base interactions energy: -183.025 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.987 local terms energy: -86.834975 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 5.304 (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: 8 ===================================== Write number: 735 Temperature: 0.600000 Total energy: -385.271208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297414 (E_RNA) where: Base-Base interactions energy: -268.410 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.122 local terms energy: -116.788751 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 735 Temperature: 0.644444 Total energy: -353.989797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.213127 (E_RNA) where: Base-Base interactions energy: -259.540 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.557 local terms energy: -94.116659 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -15.418 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: 10 ===================================== Write number: 735 Temperature: 0.688889 Total energy: -352.219259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.219259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.562374 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.044 local terms energy: -106.820822 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 6.343 (S_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: 735 Temperature: 0.733333 Total energy: -335.659591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.659591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.181121 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.296 local terms energy: -87.203938 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 735 Temperature: 0.777778 Total energy: -343.334895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.334895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718627 (E_RNA) where: Base-Base interactions energy: -240.079 where: short stacking energy: -99.075 Base-Backbone interact. energy: -1.068 local terms energy: -102.571918 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -22.135 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: 9 ===================================== Write number: 735 Temperature: 0.822222 Total energy: -330.069372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.069372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291916 (E_RNA) where: Base-Base interactions energy: -232.743 where: short stacking energy: -87.681 Base-Backbone interact. energy: -0.305 local terms energy: -97.312467 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 735 Temperature: 0.866667 Total energy: -310.367729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.367729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.519211 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.647 local terms energy: -88.916269 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 735 Temperature: 0.911111 Total energy: -277.402624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.402624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.096017 (E_RNA) where: Base-Base interactions energy: -196.673 where: short stacking energy: -84.852 Base-Backbone interact. energy: -1.191 local terms energy: -90.232092 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 10.693 (S_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: 0.955556 Total energy: -294.767963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.767963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.880051 (E_RNA) where: Base-Base interactions energy: -222.513 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.787 local terms energy: -71.579934 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -13.447 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: 10, replica: 7 ===================================== Write number: 735 Temperature: 1.000000 Total energy: -265.474513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.474513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464204 (E_RNA) where: Base-Base interactions energy: -178.532 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.245 local terms energy: -92.687551 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 5.990 (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: 8 ===================================== Write number: 736 Temperature: 0.600000 Total energy: -385.767868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.767868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.830097 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.003 local terms energy: -115.787067 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 736 Temperature: 0.644444 Total energy: -352.066267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.066267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169965 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -96.042 Base-Backbone interact. energy: 0.191 local terms energy: -97.045833 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -16.300 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: 736 Temperature: 0.688889 Total energy: -347.741387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.741387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.742002 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.018 local terms energy: -110.547008 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 7.001 (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: 3 ===================================== Write number: 736 Temperature: 0.733333 Total energy: -338.506147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.506147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.829908 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -97.761 Base-Backbone interact. energy: 1.237 local terms energy: -93.320460 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -23.302 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: 9 ===================================== Write number: 736 Temperature: 0.777778 Total energy: -328.249043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.249043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.264736 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -96.362 Base-Backbone interact. energy: 1.167 local terms energy: -84.856381 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 736 Temperature: 0.822222 Total energy: -336.624296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.624296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.717264 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -96.754 Base-Backbone interact. energy: 0.557 local terms energy: -97.094558 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -20.676 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: 4 ===================================== Write number: 736 Temperature: 0.866667 Total energy: -312.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288189 (E_RNA) where: Base-Base interactions energy: -218.259 where: short stacking energy: -82.071 Base-Backbone interact. energy: -1.451 local terms energy: -95.372026 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 736 Temperature: 0.911111 Total energy: -275.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.415249 (E_RNA) where: Base-Base interactions energy: -193.436 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.289 local terms energy: -92.437604 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 736 Temperature: 0.955556 Total energy: -301.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.853586 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -79.713 Base-Backbone interact. energy: 0.233 local terms energy: -82.335237 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -12.080 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: 7 ===================================== Write number: 736 Temperature: 1.000000 Total energy: -265.567797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.567797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.914319 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.553 local terms energy: -91.816609 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 737 Temperature: 0.600000 Total energy: -385.150204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.150204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.362009 (E_RNA) where: Base-Base interactions energy: -268.175 where: short stacking energy: -115.627 Base-Backbone interact. energy: -0.001 local terms energy: -117.870943 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 737 Temperature: 0.644444 Total energy: -354.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.042843 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -97.862 Base-Backbone interact. energy: -1.369 local terms energy: -96.398308 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -16.829 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: 10 ===================================== Write number: 737 Temperature: 0.688889 Total energy: -346.959267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.959267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.535025 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -108.667 Base-Backbone interact. energy: -0.002 local terms energy: -104.495194 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -29.441 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: 4, replica: 9 ===================================== Write number: 737 Temperature: 0.733333 Total energy: -333.650596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.650596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.950138 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -87.553 Base-Backbone interact. energy: -0.241 local terms energy: -97.090327 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 737 Temperature: 0.777778 Total energy: -330.771869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.771869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.289371 (E_RNA) where: Base-Base interactions energy: -241.239 where: short stacking energy: -93.649 Base-Backbone interact. energy: 1.793 local terms energy: -92.074336 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 737 Temperature: 0.822222 Total energy: -336.335172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361440 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -91.592 Base-Backbone interact. energy: 0.991 local terms energy: -98.987468 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.490 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: 4 ===================================== Write number: 737 Temperature: 0.866667 Total energy: -315.976819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.976819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.976819 (E_RNA) where: Base-Base interactions energy: -225.403 where: short stacking energy: -83.059 Base-Backbone interact. energy: -2.486 local terms energy: -89.526061 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 737 Temperature: 0.911111 Total energy: -304.010734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.010734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.272212 (E_RNA) where: Base-Base interactions energy: -222.064 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.333 local terms energy: -81.874660 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -14.486 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: 737 Temperature: 0.955556 Total energy: -279.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.398374 (E_RNA) where: Base-Base interactions energy: -201.292 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.930 local terms energy: -87.201673 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 9.759 (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: 7 ===================================== Write number: 737 Temperature: 1.000000 Total energy: -266.024644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.024644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.009475 (E_RNA) where: Base-Base interactions energy: -189.731 where: short stacking energy: -80.752 Base-Backbone interact. energy: -1.107 local terms energy: -82.842214 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 738 Temperature: 0.600000 Total energy: -384.500490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.500490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.659661 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.412 local terms energy: -111.751343 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -31.137 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: 2 ===================================== Write number: 738 Temperature: 0.644444 Total energy: -353.415519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.415519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.520282 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.819 local terms energy: -96.691389 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -16.427 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: 738 Temperature: 0.688889 Total energy: -350.403574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.403574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183085 (E_RNA) where: Base-Base interactions energy: -246.773 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.000 local terms energy: -110.409687 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.685 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: 4, replica: 9 ===================================== Write number: 738 Temperature: 0.733333 Total energy: -332.276280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.276280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.350626 (E_RNA) where: Base-Base interactions energy: -235.805 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.320 local terms energy: -96.225883 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -16.020 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: 5, replica: 1 ===================================== Write number: 738 Temperature: 0.777778 Total energy: -342.328473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.328473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.517518 (E_RNA) where: Base-Base interactions energy: -242.480 where: short stacking energy: -95.321 Base-Backbone interact. energy: -1.090 local terms energy: -98.947447 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -21.581 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: 6, replica: 3 ===================================== Write number: 738 Temperature: 0.822222 Total energy: -335.776177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.586343 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.996 local terms energy: -92.377082 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 738 Temperature: 0.866667 Total energy: -306.306252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.306252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.444087 (E_RNA) where: Base-Base interactions energy: -229.007 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.863 local terms energy: -76.574623 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -13.028 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: 4 ===================================== Write number: 738 Temperature: 0.911111 Total energy: -308.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.891384 (E_RNA) where: Base-Base interactions energy: -222.854 where: short stacking energy: -81.785 Base-Backbone interact. energy: -3.348 local terms energy: -85.525137 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 738 Temperature: 0.955556 Total energy: -281.518815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.518815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.584240 (E_RNA) where: Base-Base interactions energy: -198.962 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.477 local terms energy: -88.781063 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 738 Temperature: 1.000000 Total energy: -277.454306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.528804 (E_RNA) where: Base-Base interactions energy: -200.047 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.822 local terms energy: -87.462840 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 739 Temperature: 0.600000 Total energy: -389.162995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.177096 (E_RNA) where: Base-Base interactions energy: -270.350 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.003 local terms energy: -118.824328 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -31.723 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: 739 Temperature: 0.644444 Total energy: -352.769171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.895235 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -98.166 Base-Backbone interact. energy: -1.592 local terms energy: -93.479857 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -16.277 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: 10 ===================================== Write number: 739 Temperature: 0.688889 Total energy: -356.418215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.418215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.615813 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.122 local terms energy: -108.987610 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -30.597 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: 4, replica: 1 ===================================== Write number: 739 Temperature: 0.733333 Total energy: -353.601360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.601360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.622664 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.497 local terms energy: -105.377692 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -21.898 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: 9 ===================================== Write number: 739 Temperature: 0.777778 Total energy: -322.786562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.786562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.183077 (E_RNA) where: Base-Base interactions energy: -231.112 where: short stacking energy: -85.575 Base-Backbone interact. energy: -1.135 local terms energy: -91.215412 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 739 Temperature: 0.822222 Total energy: -332.686576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.686576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.243759 (E_RNA) where: Base-Base interactions energy: -246.189 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.579 local terms energy: -87.105137 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 739 Temperature: 0.866667 Total energy: -310.370097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.370097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.651721 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.251 local terms energy: -84.121675 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -14.734 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: 4 ===================================== Write number: 739 Temperature: 0.911111 Total energy: -306.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.837105 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -83.369 Base-Backbone interact. energy: -2.572 local terms energy: -89.223024 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 739 Temperature: 0.955556 Total energy: -273.798306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.798306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.925556 (E_RNA) where: Base-Base interactions energy: -193.326 where: short stacking energy: -71.135 Base-Backbone interact. energy: -1.479 local terms energy: -84.636004 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 739 Temperature: 1.000000 Total energy: -256.806233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.806233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.725373 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.258 local terms energy: -80.836186 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 740 Temperature: 0.600000 Total energy: -390.976772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990584 (E_RNA) where: Base-Base interactions energy: -271.611 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.048 local terms energy: -119.332302 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -31.668 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: 740 Temperature: 0.644444 Total energy: -345.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965864 (E_RNA) where: Base-Base interactions energy: -249.902 where: short stacking energy: -95.881 Base-Backbone interact. energy: 0.186 local terms energy: -96.249172 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -15.849 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: 740 Temperature: 0.688889 Total energy: -360.788105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.788105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903894 (E_RNA) where: Base-Base interactions energy: -257.742 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.382 local terms energy: -102.780205 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -23.580 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: 10 ===================================== Write number: 740 Temperature: 0.733333 Total energy: -349.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.596631 (E_RNA) where: Base-Base interactions energy: -249.868 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.002 local terms energy: -106.726664 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 7.449 (S_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: 740 Temperature: 0.777778 Total energy: -330.438431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.438431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.305346 (E_RNA) where: Base-Base interactions energy: -242.519 where: short stacking energy: -98.219 Base-Backbone interact. energy: 0.069 local terms energy: -88.930420 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 740 Temperature: 0.822222 Total energy: -329.476257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.476257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.606225 (E_RNA) where: Base-Base interactions energy: -235.976 where: short stacking energy: -91.254 Base-Backbone interact. energy: -0.917 local terms energy: -92.712825 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -20.242 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: 740 Temperature: 0.866667 Total energy: -317.492482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.492482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.873605 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -86.138 Base-Backbone interact. energy: -1.783 local terms energy: -90.940372 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 740 Temperature: 0.911111 Total energy: -304.755750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.755750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.179042 (E_RNA) where: Base-Base interactions energy: -226.457 where: short stacking energy: -92.351 Base-Backbone interact. energy: 0.591 local terms energy: -79.313577 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -13.501 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: 9, replica: 5 ===================================== Write number: 740 Temperature: 0.955556 Total energy: -267.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.711467 (E_RNA) where: Base-Base interactions energy: -186.658 where: short stacking energy: -81.127 Base-Backbone interact. energy: -1.985 local terms energy: -87.068715 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 8.657 (S_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: 740 Temperature: 1.000000 Total energy: -265.270448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.270448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.659940 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.506 local terms energy: -84.510177 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 741 Temperature: 0.600000 Total energy: -380.327543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.327543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560123 (E_RNA) where: Base-Base interactions energy: -271.534 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.002 local terms energy: -109.023828 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -30.452 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: 741 Temperature: 0.644444 Total energy: -361.818181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.851140 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.430 local terms energy: -105.689035 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -24.399 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: 741 Temperature: 0.688889 Total energy: -342.344486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.344486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.359964 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.256 local terms energy: -92.225692 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.644 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: 10 ===================================== Write number: 741 Temperature: 0.733333 Total energy: -357.584744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.584744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.803352 (E_RNA) where: Base-Base interactions energy: -250.759 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.042 local terms energy: -113.003014 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 6.219 (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: 3 ===================================== Write number: 741 Temperature: 0.777778 Total energy: -335.449340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.449340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.371213 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -99.569 Base-Backbone interact. energy: -1.103 local terms energy: -91.780363 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.922 (S_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: 741 Temperature: 0.822222 Total energy: -332.082781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.082781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.179162 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.313 local terms energy: -93.270677 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -18.240 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: 7, replica: 4 ===================================== Write number: 741 Temperature: 0.866667 Total energy: -305.122798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.122798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.290505 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -75.321 Base-Backbone interact. energy: -2.787 local terms energy: -89.948081 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 741 Temperature: 0.911111 Total energy: -273.242120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.242120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.193525 (E_RNA) where: Base-Base interactions energy: -189.318 where: short stacking energy: -86.353 Base-Backbone interact. energy: -1.129 local terms energy: -94.747175 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 11.951 (S_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: 741 Temperature: 0.955556 Total energy: -309.797577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.306691 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.104 local terms energy: -75.779925 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -16.994 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: 10, replica: 7 ===================================== Write number: 741 Temperature: 1.000000 Total energy: -268.966377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.966377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.650986 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.194 local terms energy: -90.614347 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 742 Temperature: 0.600000 Total energy: -388.080955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.080955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.126307 (E_RNA) where: Base-Base interactions energy: -277.203 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.239 local terms energy: -110.684128 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -30.914 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: 1 ===================================== Write number: 742 Temperature: 0.644444 Total energy: -361.229433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.229433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.271068 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -99.772 Base-Backbone interact. energy: -1.015 local terms energy: -112.395113 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -27.489 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: 10 ===================================== Write number: 742 Temperature: 0.688889 Total energy: -358.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.173281 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.000 local terms energy: -111.961851 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 6.920 (S_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: 0.733333 Total energy: -344.842108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.842108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.124900 (E_RNA) where: Base-Base interactions energy: -248.089 where: short stacking energy: -91.853 Base-Backbone interact. energy: -1.525 local terms energy: -95.510050 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -14.417 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: 9 ===================================== Write number: 742 Temperature: 0.777778 Total energy: -333.127752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.184973 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.988 local terms energy: -97.270338 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 742 Temperature: 0.822222 Total energy: -332.168762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.168762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.869514 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.679 local terms energy: -84.799037 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -21.186 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: 7, replica: 4 ===================================== Write number: 742 Temperature: 0.866667 Total energy: -304.103219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.103219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178531 (E_RNA) where: Base-Base interactions energy: -215.296 where: short stacking energy: -78.608 Base-Backbone interact. energy: -2.353 local terms energy: -87.079376 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 742 Temperature: 0.911111 Total energy: -275.234946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.234946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.244486 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.370 local terms energy: -90.711770 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 10.010 (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: 6 ===================================== Write number: 742 Temperature: 0.955556 Total energy: -312.937276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.937276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.022523 (E_RNA) where: Base-Base interactions energy: -228.150 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.131 local terms energy: -84.740955 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -15.729 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: 7 ===================================== Write number: 742 Temperature: 1.000000 Total energy: -265.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.893818 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.491 local terms energy: -82.112930 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 743 Temperature: 0.600000 Total energy: -387.002501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.002501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.038817 (E_RNA) where: Base-Base interactions energy: -275.460 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.001 local terms energy: -111.578399 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.793 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: 743 Temperature: 0.644444 Total energy: -355.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.878935 (E_RNA) where: Base-Base interactions energy: -249.511 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.041 local terms energy: -113.327254 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 7.209 (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: 1 ===================================== Write number: 743 Temperature: 0.688889 Total energy: -365.089936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.089936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.128036 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -102.526 Base-Backbone interact. energy: -1.773 local terms energy: -110.899134 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -27.042 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: 743 Temperature: 0.733333 Total energy: -333.974878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.974878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.010022 (E_RNA) where: Base-Base interactions energy: -238.010 where: short stacking energy: -89.532 Base-Backbone interact. energy: -1.046 local terms energy: -94.954457 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -18.143 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: 743 Temperature: 0.777778 Total energy: -338.760671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.760671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.931112 (E_RNA) where: Base-Base interactions energy: -243.458 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.534 local terms energy: -94.938669 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -15.414 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: 3 ===================================== Write number: 743 Temperature: 0.822222 Total energy: -324.009150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.009150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.898903 (E_RNA) where: Base-Base interactions energy: -235.957 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.261 local terms energy: -89.612491 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 743 Temperature: 0.866667 Total energy: -311.616899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.724070 (E_RNA) where: Base-Base interactions energy: -226.757 where: short stacking energy: -86.176 Base-Backbone interact. energy: -2.232 local terms energy: -82.735556 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -14.626 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: 6 ===================================== Write number: 743 Temperature: 0.911111 Total energy: -300.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.542783 (E_RNA) where: Base-Base interactions energy: -216.175 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.149 local terms energy: -84.218538 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -12.738 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: 9, replica: 5 ===================================== Write number: 743 Temperature: 0.955556 Total energy: -281.465298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.465298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069710 (E_RNA) where: Base-Base interactions energy: -197.395 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.337 local terms energy: -93.993447 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 743 Temperature: 1.000000 Total energy: -265.426315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.426315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.266098 (E_RNA) where: Base-Base interactions energy: -187.525 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.626 local terms energy: -85.042945 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 744 Temperature: 0.600000 Total energy: -386.625578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.625578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.707535 (E_RNA) where: Base-Base interactions energy: -271.610 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.002 local terms energy: -115.095361 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -31.963 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: 10 ===================================== Write number: 744 Temperature: 0.644444 Total energy: -362.597985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481015 (E_RNA) where: Base-Base interactions energy: -250.300 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.000 local terms energy: -119.181234 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 6.883 (S_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: 744 Temperature: 0.688889 Total energy: -364.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.973523 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.898 local terms energy: -111.920802 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -26.969 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: 9 ===================================== Write number: 744 Temperature: 0.733333 Total energy: -336.023755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.023755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.098196 (E_RNA) where: Base-Base interactions energy: -237.576 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.449 local terms energy: -98.073346 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -16.588 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: 5, replica: 3 ===================================== Write number: 744 Temperature: 0.777778 Total energy: -333.547431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.197697 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.468 local terms energy: -89.634486 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 744 Temperature: 0.822222 Total energy: -332.916104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.916104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.102507 (E_RNA) where: Base-Base interactions energy: -244.160 where: short stacking energy: -89.834 Base-Backbone interact. energy: -1.528 local terms energy: -87.414545 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -15.822 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: 4 ===================================== Write number: 744 Temperature: 0.866667 Total energy: -317.986868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.986868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.129690 (E_RNA) where: Base-Base interactions energy: -233.112 where: short stacking energy: -86.505 Base-Backbone interact. energy: -2.734 local terms energy: -82.332811 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.143 (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: 6 ===================================== Write number: 744 Temperature: 0.911111 Total energy: -302.013665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.013665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.297972 (E_RNA) where: Base-Base interactions energy: -215.421 where: short stacking energy: -76.975 Base-Backbone interact. energy: 0.614 local terms energy: -87.600998 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 744 Temperature: 0.955556 Total energy: -281.004025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.004025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.389101 (E_RNA) where: Base-Base interactions energy: -196.431 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.451 local terms energy: -95.622711 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 744 Temperature: 1.000000 Total energy: -255.631424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.631424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.714433 (E_RNA) where: Base-Base interactions energy: -184.838 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.446 local terms energy: -76.431009 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 6.083 (S_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: 0.600000 Total energy: -384.906227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.942407 (E_RNA) where: Base-Base interactions energy: -271.505 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.158 local terms energy: -113.278600 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -31.030 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: 745 Temperature: 0.644444 Total energy: -363.669033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.534824 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.000 local terms energy: -119.235287 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 6.866 (S_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: 745 Temperature: 0.688889 Total energy: -357.458776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.481126 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.507 local terms energy: -108.421301 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -27.646 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: 3 ===================================== Write number: 745 Temperature: 0.733333 Total energy: -337.360682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.360682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.848711 (E_RNA) where: Base-Base interactions energy: -244.396 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.350 local terms energy: -93.548502 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 745 Temperature: 0.777778 Total energy: -334.476642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.550390 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.624 local terms energy: -95.582697 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 745 Temperature: 0.822222 Total energy: -333.628510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.628510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.762808 (E_RNA) where: Base-Base interactions energy: -244.171 where: short stacking energy: -94.371 Base-Backbone interact. energy: -1.027 local terms energy: -88.564968 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -15.544 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: 745 Temperature: 0.866667 Total energy: -328.499071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.499071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.589786 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -84.503 Base-Backbone interact. energy: -2.213 local terms energy: -95.910214 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 745 Temperature: 0.911111 Total energy: -321.883288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.883288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026182 (E_RNA) where: Base-Base interactions energy: -233.897 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.903 local terms energy: -87.226192 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -11.841 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: 9, replica: 5 ===================================== Write number: 745 Temperature: 0.955556 Total energy: -289.047701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.047701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.959415 (E_RNA) where: Base-Base interactions energy: -205.181 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.381 local terms energy: -94.396834 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 10.912 (S_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: 745 Temperature: 1.000000 Total energy: -254.968651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.968651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.288862 (E_RNA) where: Base-Base interactions energy: -189.914 where: short stacking energy: -65.148 Base-Backbone interact. energy: 0.583 local terms energy: -70.957993 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 5.320 (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: 8 ===================================== Write number: 746 Temperature: 0.600000 Total energy: -383.866541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908734 (E_RNA) where: Base-Base interactions energy: -266.679 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.589 local terms energy: -116.640975 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.681 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: 10 ===================================== Write number: 746 Temperature: 0.644444 Total energy: -358.421154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.421154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.575856 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.289 local terms energy: -114.534518 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 746 Temperature: 0.688889 Total energy: -343.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.187576 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.375 local terms energy: -88.510802 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -22.263 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: 1 ===================================== Write number: 746 Temperature: 0.733333 Total energy: -359.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.139115 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.211 local terms energy: -104.282961 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -21.949 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: 746 Temperature: 0.777778 Total energy: -332.834747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.834747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.887309 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.900 local terms energy: -86.609972 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -13.706 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: 9 ===================================== Write number: 746 Temperature: 0.822222 Total energy: -328.026682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.163605 (E_RNA) where: Base-Base interactions energy: -235.873 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.375 local terms energy: -91.916047 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -17.894 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: 4 ===================================== Write number: 746 Temperature: 0.866667 Total energy: -326.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.859055 (E_RNA) where: Base-Base interactions energy: -236.580 where: short stacking energy: -87.925 Base-Backbone interact. energy: 0.475 local terms energy: -92.144449 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 746 Temperature: 0.911111 Total energy: -317.804353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.804353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.807571 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -98.058 Base-Backbone interact. energy: 0.414 local terms energy: -80.054993 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -16.401 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: 9, replica: 5 ===================================== Write number: 746 Temperature: 0.955556 Total energy: -265.036579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.036579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.014154 (E_RNA) where: Base-Base interactions energy: -194.687 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.820 local terms energy: -80.709680 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 746 Temperature: 1.000000 Total energy: -248.438211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.438211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.027269 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.222 local terms energy: -77.366588 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 6.589 (S_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: 747 Temperature: 0.600000 Total energy: -395.275216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.377807 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.618 local terms energy: -117.351980 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -31.496 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: 10 ===================================== Write number: 747 Temperature: 0.644444 Total energy: -356.330007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.330007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.117630 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -109.018 Base-Backbone interact. energy: -0.575 local terms energy: -117.141440 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 7.788 (S_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: 747 Temperature: 0.688889 Total energy: -343.920740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.602965 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -97.993 Base-Backbone interact. energy: 0.596 local terms energy: -91.412760 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 747 Temperature: 0.733333 Total energy: -337.947316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.947316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.075299 (E_RNA) where: Base-Base interactions energy: -242.732 where: short stacking energy: -92.149 Base-Backbone interact. energy: 0.643 local terms energy: -95.986429 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -16.510 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: 1 ===================================== Write number: 747 Temperature: 0.777778 Total energy: -350.208727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262689 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.511 local terms energy: -102.382003 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -25.206 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: 9 ===================================== Write number: 747 Temperature: 0.822222 Total energy: -326.407395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.407395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.492202 (E_RNA) where: Base-Base interactions energy: -238.440 where: short stacking energy: -87.738 Base-Backbone interact. energy: -0.077 local terms energy: -87.974878 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -18.095 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: 4 ===================================== Write number: 747 Temperature: 0.866667 Total energy: -324.501842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.501842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.903534 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -86.916 Base-Backbone interact. energy: -2.894 local terms energy: -93.556241 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 747 Temperature: 0.911111 Total energy: -320.252925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.252925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.415122 (E_RNA) where: Base-Base interactions energy: -242.826 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.063 local terms energy: -77.525734 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -16.165 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: 5 ===================================== Write number: 747 Temperature: 0.955556 Total energy: -273.297762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.297762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.538564 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.671 local terms energy: -92.251217 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 747 Temperature: 1.000000 Total energy: -251.968583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.968583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.019517 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.746 local terms energy: -86.626333 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 748 Temperature: 0.600000 Total energy: -388.709796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.885360 (E_RNA) where: Base-Base interactions energy: -276.146 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.755 local terms energy: -111.984314 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -31.482 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: 10 ===================================== Write number: 748 Temperature: 0.644444 Total energy: -360.233235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.233235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108943 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.001 local terms energy: -112.944575 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.455 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: 3, replica: 3 ===================================== Write number: 748 Temperature: 0.688889 Total energy: -343.099860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.773071 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.353 local terms energy: -91.468729 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 748 Temperature: 0.733333 Total energy: -343.440808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.440808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.673675 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -94.165 Base-Backbone interact. energy: -1.109 local terms energy: -98.173255 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -16.039 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: 1 ===================================== Write number: 748 Temperature: 0.777778 Total energy: -344.099024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.099024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.421071 (E_RNA) where: Base-Base interactions energy: -242.501 where: short stacking energy: -98.287 Base-Backbone interact. energy: -1.452 local terms energy: -100.647561 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 748 Temperature: 0.822222 Total energy: -336.651517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.845397 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.351 local terms energy: -97.458420 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -19.199 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: 6 ===================================== Write number: 748 Temperature: 0.866667 Total energy: -326.613608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.613608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.788685 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.738 local terms energy: -91.352376 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -17.071 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: 8, replica: 4 ===================================== Write number: 748 Temperature: 0.911111 Total energy: -324.309891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.309891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.545837 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -91.958 Base-Backbone interact. energy: -1.297 local terms energy: -91.084826 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 748 Temperature: 0.955556 Total energy: -262.086258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.086258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.506293 (E_RNA) where: Base-Base interactions energy: -183.944 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.517 local terms energy: -84.833393 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 748 Temperature: 1.000000 Total energy: -284.841256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.841256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.005416 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -82.275 Base-Backbone interact. energy: 0.815 local terms energy: -96.917746 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 749 Temperature: 0.600000 Total energy: -389.775676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.949479 (E_RNA) where: Base-Base interactions energy: -277.266 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.007 local terms energy: -112.676441 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -30.421 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: 10 ===================================== Write number: 749 Temperature: 0.644444 Total energy: -351.144597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.144597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.408770 (E_RNA) where: Base-Base interactions energy: -252.315 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.252 local terms energy: -104.841903 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 6.264 (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: 3 ===================================== Write number: 749 Temperature: 0.688889 Total energy: -349.901700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.901700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.439074 (E_RNA) where: Base-Base interactions energy: -250.651 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.362 local terms energy: -99.840768 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 749 Temperature: 0.733333 Total energy: -342.546006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.546006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.881310 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -97.762 Base-Backbone interact. energy: 0.184 local terms energy: -97.220401 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -23.432 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: 2 ===================================== Write number: 749 Temperature: 0.777778 Total energy: -337.844350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.844350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.922107 (E_RNA) where: Base-Base interactions energy: -240.372 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.854 local terms energy: -96.696232 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -15.427 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: 6 ===================================== Write number: 749 Temperature: 0.822222 Total energy: -327.078531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.078531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165871 (E_RNA) where: Base-Base interactions energy: -242.421 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.344 local terms energy: -84.400851 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -15.491 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: 9 ===================================== Write number: 749 Temperature: 0.866667 Total energy: -327.002676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.002676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.008240 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -88.875 Base-Backbone interact. energy: 0.115 local terms energy: -88.671873 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -15.416 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: 8, replica: 4 ===================================== Write number: 749 Temperature: 0.911111 Total energy: -313.361889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.361889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.483249 (E_RNA) where: Base-Base interactions energy: -228.583 where: short stacking energy: -85.683 Base-Backbone interact. energy: -2.525 local terms energy: -83.535426 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 749 Temperature: 0.955556 Total energy: -261.868937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.868937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618057 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -77.561 Base-Backbone interact. energy: 2.101 local terms energy: -75.575781 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 749 Temperature: 1.000000 Total energy: -283.431803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.431803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195478 (E_RNA) where: Base-Base interactions energy: -200.918 where: short stacking energy: -84.579 Base-Backbone interact. energy: 0.062 local terms energy: -92.821918 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 750 Temperature: 0.600000 Total energy: -387.316105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.551321 (E_RNA) where: Base-Base interactions energy: -276.470 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.001 local terms energy: -111.420311 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 750 Temperature: 0.644444 Total energy: -357.723504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.075580 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.000 local terms energy: -112.992129 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.100 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: 3, replica: 3 ===================================== Write number: 750 Temperature: 0.688889 Total energy: -342.436821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.436821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838734 (E_RNA) where: Base-Base interactions energy: -243.508 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.603 local terms energy: -99.493103 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 750 Temperature: 0.733333 Total energy: -350.420306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.420306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.555560 (E_RNA) where: Base-Base interactions energy: -243.721 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.854 local terms energy: -105.980551 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -24.388 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: 750 Temperature: 0.777778 Total energy: -325.690464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.690464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740635 (E_RNA) where: Base-Base interactions energy: -244.235 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.207 local terms energy: -81.298125 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -13.321 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: 2 ===================================== Write number: 750 Temperature: 0.822222 Total energy: -338.223724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382161 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.846 local terms energy: -89.514762 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -15.430 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: 750 Temperature: 0.866667 Total energy: -324.199522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.229408 (E_RNA) where: Base-Base interactions energy: -239.904 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.421 local terms energy: -84.173163 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.030 (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: 4 ===================================== Write number: 750 Temperature: 0.911111 Total energy: -319.666205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.666205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711154 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.411 local terms energy: -92.650682 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 750 Temperature: 0.955556 Total energy: -280.349872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.349872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.754384 (E_RNA) where: Base-Base interactions energy: -200.264 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.258 local terms energy: -89.641740 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 750 Temperature: 1.000000 Total energy: -265.219452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.219452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.896873 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -76.235 Base-Backbone interact. energy: 0.103 local terms energy: -77.940383 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 751 Temperature: 0.600000 Total energy: -378.581478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.743824 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.124 local terms energy: -112.894460 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -32.094 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: 751 Temperature: 0.644444 Total energy: -364.967417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.967417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.757983 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.000 local terms energy: -117.263292 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 6.791 (S_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: 751 Temperature: 0.688889 Total energy: -342.527709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.291213 (E_RNA) where: Base-Base interactions energy: -249.192 where: short stacking energy: -102.127 Base-Backbone interact. energy: -1.655 local terms energy: -92.476748 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 751 Temperature: 0.733333 Total energy: -353.028144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.236036 (E_RNA) where: Base-Base interactions energy: -243.422 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.888 local terms energy: -108.926404 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -25.445 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: 5, replica: 6 ===================================== Write number: 751 Temperature: 0.777778 Total energy: -317.827728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173232 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.242 local terms energy: -94.801784 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -16.413 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: 6, replica: 2 ===================================== Write number: 751 Temperature: 0.822222 Total energy: -330.250980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.250980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321987 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -94.218 Base-Backbone interact. energy: -0.369 local terms energy: -85.990628 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 751 Temperature: 0.866667 Total energy: -317.041307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.041307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.171901 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.124 local terms energy: -84.119609 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -15.653 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: 4 ===================================== Write number: 751 Temperature: 0.911111 Total energy: -313.179379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.394232 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -90.745 Base-Backbone interact. energy: -1.429 local terms energy: -87.281877 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.215 (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: 5 ===================================== Write number: 751 Temperature: 0.955556 Total energy: -286.753634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.753634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885518 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.437 local terms energy: -94.888831 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 751 Temperature: 1.000000 Total energy: -264.321008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.321008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.336303 (E_RNA) where: Base-Base interactions energy: -196.194 where: short stacking energy: -78.458 Base-Backbone interact. energy: -0.416 local terms energy: -75.389851 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 752 Temperature: 0.600000 Total energy: -387.192936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.250236 (E_RNA) where: Base-Base interactions energy: -272.533 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.001 local terms energy: -114.716469 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -31.250 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: 10 ===================================== Write number: 752 Temperature: 0.644444 Total energy: -364.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.294604 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.000 local terms energy: -113.650103 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -33.070 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: 3, replica: 1 ===================================== Write number: 752 Temperature: 0.688889 Total energy: -354.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.034144 (E_RNA) where: Base-Base interactions energy: -246.320 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.895 local terms energy: -107.819613 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -25.340 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: 4, replica: 3 ===================================== Write number: 752 Temperature: 0.733333 Total energy: -338.190789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.190789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.164044 (E_RNA) where: Base-Base interactions energy: -241.511 where: short stacking energy: -96.238 Base-Backbone interact. energy: -1.900 local terms energy: -96.056008 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 752 Temperature: 0.777778 Total energy: -331.458282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.458282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705612 (E_RNA) where: Base-Base interactions energy: -236.590 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.010 local terms energy: -95.105579 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -16.971 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: 6 ===================================== Write number: 752 Temperature: 0.822222 Total energy: -328.008530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.008530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008530 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -100.954 Base-Backbone interact. energy: 0.470 local terms energy: -85.739686 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -17.266 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: 4 ===================================== Write number: 752 Temperature: 0.866667 Total energy: -312.202448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.278599 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -86.640 Base-Backbone interact. energy: -1.344 local terms energy: -84.499984 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 752 Temperature: 0.911111 Total energy: -323.140359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.161870 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.440 local terms energy: -90.413384 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.022 (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: 752 Temperature: 0.955556 Total energy: -283.271880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.271880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858380 (E_RNA) where: Base-Base interactions energy: -191.562 where: short stacking energy: -86.420 Base-Backbone interact. energy: -0.127 local terms energy: -101.243416 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 752 Temperature: 1.000000 Total energy: -253.930509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.930509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.589355 (E_RNA) where: Base-Base interactions energy: -181.599 where: short stacking energy: -73.457 Base-Backbone interact. energy: 0.722 local terms energy: -79.904547 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 753 Temperature: 0.600000 Total energy: -388.852251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.852251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.964810 (E_RNA) where: Base-Base interactions energy: -271.139 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.000 local terms energy: -117.825191 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -31.026 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: 753 Temperature: 0.644444 Total energy: -364.062894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.062894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834884 (E_RNA) where: Base-Base interactions energy: -259.232 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.082 local terms energy: -112.521443 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 7.772 (S_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: 0.688889 Total energy: -355.881467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.881467 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -95.236 Base-Backbone interact. energy: -1.014 local terms energy: -106.658277 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -24.258 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: 4, replica: 2 ===================================== Write number: 753 Temperature: 0.733333 Total energy: -333.273460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.273460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.843061 (E_RNA) where: Base-Base interactions energy: -241.353 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.916 local terms energy: -91.574290 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.570 (S_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: 753 Temperature: 0.777778 Total energy: -331.231764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.867238 (E_RNA) where: Base-Base interactions energy: -243.271 where: short stacking energy: -97.359 Base-Backbone interact. energy: -0.873 local terms energy: -88.154210 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 753 Temperature: 0.822222 Total energy: -323.703025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.703025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863881 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -91.257 Base-Backbone interact. energy: -1.584 local terms energy: -85.885761 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 753 Temperature: 0.866667 Total energy: -319.349684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.349684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.404076 (E_RNA) where: Base-Base interactions energy: -232.519 where: short stacking energy: -87.121 Base-Backbone interact. energy: 0.374 local terms energy: -87.258992 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -18.399 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: 9 ===================================== Write number: 753 Temperature: 0.911111 Total energy: -306.329934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.329934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.417804 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.819 local terms energy: -81.787270 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 753 Temperature: 0.955556 Total energy: -280.949636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.949636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.708017 (E_RNA) where: Base-Base interactions energy: -198.374 where: short stacking energy: -79.722 Base-Backbone interact. energy: -1.017 local terms energy: -90.316593 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 8.758 (S_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: 753 Temperature: 1.000000 Total energy: -267.832294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.832294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.603980 (E_RNA) where: Base-Base interactions energy: -195.567 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.062 local terms energy: -78.116235 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 754 Temperature: 0.600000 Total energy: -390.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.288717 (E_RNA) where: Base-Base interactions energy: -273.769 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.000 local terms energy: -116.520038 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -31.926 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: 10 ===================================== Write number: 754 Temperature: 0.644444 Total energy: -360.155251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.155251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.251442 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.000 local terms energy: -114.640516 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 754 Temperature: 0.688889 Total energy: -358.670188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.670188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.722283 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.585 local terms energy: -103.750862 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -25.950 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: 754 Temperature: 0.733333 Total energy: -340.974224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.974224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.286675 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -92.391 Base-Backbone interact. energy: -0.212 local terms energy: -92.502655 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -15.692 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: 4 ===================================== Write number: 754 Temperature: 0.777778 Total energy: -323.059109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.059109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.115225 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -86.014 Base-Backbone interact. energy: 1.351 local terms energy: -94.782057 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 754 Temperature: 0.822222 Total energy: -329.832309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.972200 (E_RNA) where: Base-Base interactions energy: -238.538 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.428 local terms energy: -93.308515 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 754 Temperature: 0.866667 Total energy: -329.533355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.533355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.625694 (E_RNA) where: Base-Base interactions energy: -232.768 where: short stacking energy: -89.996 Base-Backbone interact. energy: -1.199 local terms energy: -95.658464 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -19.249 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: 754 Temperature: 0.911111 Total energy: -320.854614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.854614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.026949 (E_RNA) where: Base-Base interactions energy: -234.043 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.103 local terms energy: -86.880544 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -16.290 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: 7 ===================================== Write number: 754 Temperature: 0.955556 Total energy: -268.219031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.219031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.089692 (E_RNA) where: Base-Base interactions energy: -188.894 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.098 local terms energy: -85.097973 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -13.916 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: 10, replica: 5 ===================================== Write number: 754 Temperature: 1.000000 Total energy: -269.476746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.476746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.432208 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -85.783 Base-Backbone interact. energy: -1.087 local terms energy: -73.579297 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 755 Temperature: 0.600000 Total energy: -390.144079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266996 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.000 local terms energy: -114.350074 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.234 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: 10 ===================================== Write number: 755 Temperature: 0.644444 Total energy: -355.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.484145 (E_RNA) where: Base-Base interactions energy: -252.905 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.157 local terms energy: -110.476630 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 755 Temperature: 0.688889 Total energy: -360.357346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.357346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.594128 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -104.328 Base-Backbone interact. energy: -0.957 local terms energy: -110.646015 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -28.121 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: 2 ===================================== Write number: 755 Temperature: 0.733333 Total energy: -346.341972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.341972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.351976 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -92.132 Base-Backbone interact. energy: 0.443 local terms energy: -97.499251 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -17.034 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: 5, replica: 4 ===================================== Write number: 755 Temperature: 0.777778 Total energy: -320.934707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.934707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.244875 (E_RNA) where: Base-Base interactions energy: -230.691 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.802 local terms energy: -92.730057 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 755 Temperature: 0.822222 Total energy: -323.127588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.127588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.241021 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -88.136 Base-Backbone interact. energy: -1.609 local terms energy: -91.495366 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -17.038 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: 3 ===================================== Write number: 755 Temperature: 0.866667 Total energy: -325.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.950331 (E_RNA) where: Base-Base interactions energy: -234.245 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.914 local terms energy: -91.979199 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 755 Temperature: 0.911111 Total energy: -277.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233166 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.662 local terms energy: -86.016607 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 755 Temperature: 0.955556 Total energy: -304.685098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012849 (E_RNA) where: Base-Base interactions energy: -220.274 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.153 local terms energy: -84.586061 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -17.542 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: 10, replica: 5 ===================================== Write number: 755 Temperature: 1.000000 Total energy: -270.634515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.634515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.026984 (E_RNA) where: Base-Base interactions energy: -191.245 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.996 local terms energy: -91.019168 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 12.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 756 Temperature: 0.600000 Total energy: -391.175594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.175594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.175594 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.000 local terms energy: -114.805381 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -29.296 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: 756 Temperature: 0.644444 Total energy: -348.909227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.909227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.326956 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.471 local terms energy: -108.852687 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 7.418 (S_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: 756 Temperature: 0.688889 Total energy: -362.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.011100 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -104.337 Base-Backbone interact. energy: -1.046 local terms energy: -108.674496 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -29.075 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: 756 Temperature: 0.733333 Total energy: -340.899937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.899937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.052183 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.871 local terms energy: -94.251296 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -17.579 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: 9 ===================================== Write number: 756 Temperature: 0.777778 Total energy: -323.633259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.633259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.674934 (E_RNA) where: Base-Base interactions energy: -229.868 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.439 local terms energy: -93.368119 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -15.476 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: 4 ===================================== Write number: 756 Temperature: 0.822222 Total energy: -320.312190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.312190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.316803 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -86.208 Base-Backbone interact. energy: -1.467 local terms energy: -86.406599 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 756 Temperature: 0.866667 Total energy: -331.528064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.596343 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.149 local terms energy: -88.298231 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 756 Temperature: 0.911111 Total energy: -286.296990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.296990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.627214 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.275 local terms energy: -88.893584 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 756 Temperature: 0.955556 Total energy: -314.982292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.982292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.225540 (E_RNA) where: Base-Base interactions energy: -241.344 where: short stacking energy: -91.125 Base-Backbone interact. energy: -1.042 local terms energy: -72.838753 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -15.840 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: 5 ===================================== Write number: 756 Temperature: 1.000000 Total energy: -270.861093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.861093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.869987 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.460 local terms energy: -83.157532 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 14.009 (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: 8 ===================================== Write number: 757 Temperature: 0.600000 Total energy: -394.373808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.373808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.420213 (E_RNA) where: Base-Base interactions energy: -275.348 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.000 local terms energy: -119.071655 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.715 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: 10 ===================================== Write number: 757 Temperature: 0.644444 Total energy: -360.139071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.638627 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.005 local terms energy: -107.653600 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 757 Temperature: 0.688889 Total energy: -359.459066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.478450 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -102.571 Base-Backbone interact. energy: 0.088 local terms energy: -104.895363 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -26.015 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: 2 ===================================== Write number: 757 Temperature: 0.733333 Total energy: -343.311783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.311783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.394715 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.750 local terms energy: -89.748255 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -16.299 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: 9 ===================================== Write number: 757 Temperature: 0.777778 Total energy: -320.868731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.868731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.917772 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -82.689 Base-Backbone interact. energy: -1.439 local terms energy: -88.003467 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 757 Temperature: 0.822222 Total energy: -328.150063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.150063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.111404 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -93.142 Base-Backbone interact. energy: -1.033 local terms energy: -89.655437 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.961 (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: 4 ===================================== Write number: 757 Temperature: 0.866667 Total energy: -309.823327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.823327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886272 (E_RNA) where: Base-Base interactions energy: -218.293 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.804 local terms energy: -92.363069 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 757 Temperature: 0.911111 Total energy: -312.707489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.707489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805591 (E_RNA) where: Base-Base interactions energy: -236.482 where: short stacking energy: -90.490 Base-Backbone interact. energy: -1.400 local terms energy: -75.197379 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 757 Temperature: 0.955556 Total energy: -271.617128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.617128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.286929 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.023 local terms energy: -82.585211 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 757 Temperature: 1.000000 Total energy: -275.212036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.212036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.046897 (E_RNA) where: Base-Base interactions energy: -198.047 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.691 local terms energy: -89.704136 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 758 Temperature: 0.600000 Total energy: -397.253171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.253171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.363428 (E_RNA) where: Base-Base interactions energy: -277.945 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.001 local terms energy: -119.417632 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.202 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: 10 ===================================== Write number: 758 Temperature: 0.644444 Total energy: -362.009009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.009009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.892975 (E_RNA) where: Base-Base interactions energy: -256.143 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.290 local terms energy: -112.961311 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 758 Temperature: 0.688889 Total energy: -344.658509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.658509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.746035 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -90.830 Base-Backbone interact. energy: -1.201 local terms energy: -96.116175 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -15.671 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: 4, replica: 1 ===================================== Write number: 758 Temperature: 0.733333 Total energy: -358.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.293062 (E_RNA) where: Base-Base interactions energy: -248.399 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.704 local terms energy: -109.311113 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 758 Temperature: 0.777778 Total energy: -327.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.752359 (E_RNA) where: Base-Base interactions energy: -241.005 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.322 local terms energy: -86.425533 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -16.830 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: 6, replica: 3 ===================================== Write number: 758 Temperature: 0.822222 Total energy: -323.457162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.457162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.239516 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.783 local terms energy: -88.271315 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 1.782 (S_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: 758 Temperature: 0.866667 Total energy: -323.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.342176 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.264 local terms energy: -84.504973 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -19.032 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: 4 ===================================== Write number: 758 Temperature: 0.911111 Total energy: -318.053260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.265117 (E_RNA) where: Base-Base interactions energy: -229.855 where: short stacking energy: -84.233 Base-Backbone interact. energy: -2.257 local terms energy: -88.354291 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 758 Temperature: 0.955556 Total energy: -272.200792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.200792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.600781 (E_RNA) where: Base-Base interactions energy: -188.864 where: short stacking energy: -81.551 Base-Backbone interact. energy: -1.176 local terms energy: -92.787087 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 758 Temperature: 1.000000 Total energy: -259.248046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.248046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494152 (E_RNA) where: Base-Base interactions energy: -183.546 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.613 local terms energy: -80.056004 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 759 Temperature: 0.600000 Total energy: -395.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.607215 (E_RNA) where: Base-Base interactions energy: -277.102 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.291 local terms energy: -118.214337 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -33.012 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: 10 ===================================== Write number: 759 Temperature: 0.644444 Total energy: -354.944287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.944287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045122 (E_RNA) where: Base-Base interactions energy: -253.986 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.002 local terms energy: -108.057600 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 7.101 (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: 759 Temperature: 0.688889 Total energy: -340.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768344 (E_RNA) where: Base-Base interactions energy: -249.170 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.890 local terms energy: -90.708143 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -14.771 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: 1 ===================================== Write number: 759 Temperature: 0.733333 Total energy: -360.532556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.532556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743465 (E_RNA) where: Base-Base interactions energy: -251.786 where: short stacking energy: -103.393 Base-Backbone interact. energy: 0.595 local terms energy: -109.553156 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -27.334 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: 9 ===================================== Write number: 759 Temperature: 0.777778 Total energy: -336.618608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.618608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.689981 (E_RNA) where: Base-Base interactions energy: -238.555 where: short stacking energy: -88.761 Base-Backbone interact. energy: -0.300 local terms energy: -98.376551 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 759 Temperature: 0.822222 Total energy: -336.458479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443919 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -98.446 Base-Backbone interact. energy: -1.413 local terms energy: -96.765232 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.985 (S_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: 759 Temperature: 0.866667 Total energy: -313.158786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.306094 (E_RNA) where: Base-Base interactions energy: -230.367 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.716 local terms energy: -82.223436 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -16.245 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: 8, replica: 5 ===================================== Write number: 759 Temperature: 0.911111 Total energy: -285.907995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.907995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.981233 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.490 local terms energy: -92.156563 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 11.073 (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: 759 Temperature: 0.955556 Total energy: -313.576283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.580713 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -85.395 Base-Backbone interact. energy: 0.236 local terms energy: -84.714180 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 759 Temperature: 1.000000 Total energy: -271.760145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.760145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.953265 (E_RNA) where: Base-Base interactions energy: -186.898 where: short stacking energy: -65.933 Base-Backbone interact. energy: -0.630 local terms energy: -90.010321 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 760 Temperature: 0.600000 Total energy: -393.856640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.892137 (E_RNA) where: Base-Base interactions energy: -276.958 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.240 local terms energy: -116.694556 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -33.093 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: 10 ===================================== Write number: 760 Temperature: 0.644444 Total energy: -361.404806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.404806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.800825 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.129 local terms energy: -111.017485 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 7.396 (S_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: 760 Temperature: 0.688889 Total energy: -370.938582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.938582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.944034 (E_RNA) where: Base-Base interactions energy: -261.588 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.610 local terms energy: -108.745335 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -25.455 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: 760 Temperature: 0.733333 Total energy: -342.552299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.552299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.597961 (E_RNA) where: Base-Base interactions energy: -254.938 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.899 local terms energy: -86.761036 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -14.994 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: 9 ===================================== Write number: 760 Temperature: 0.777778 Total energy: -337.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.705251 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.935 local terms energy: -100.307318 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -19.796 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: 760 Temperature: 0.822222 Total energy: -329.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.530118 (E_RNA) where: Base-Base interactions energy: -236.454 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.224 local terms energy: -94.189069 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 760 Temperature: 0.866667 Total energy: -323.520291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.524476 (E_RNA) where: Base-Base interactions energy: -238.293 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.995 local terms energy: -84.235975 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -15.192 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: 5 ===================================== Write number: 760 Temperature: 0.911111 Total energy: -283.963347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.963347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.358466 (E_RNA) where: Base-Base interactions energy: -199.091 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.061 local terms energy: -96.206446 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 11.395 (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: 4 ===================================== Write number: 760 Temperature: 0.955556 Total energy: -294.665058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.665058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.756454 (E_RNA) where: Base-Base interactions energy: -210.107 where: short stacking energy: -75.172 Base-Backbone interact. energy: -1.533 local terms energy: -85.158271 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 760 Temperature: 1.000000 Total energy: -271.604611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.953693 (E_RNA) where: Base-Base interactions energy: -190.019 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.133 local terms energy: -87.077196 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 761 Temperature: 0.600000 Total energy: -394.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968581 (E_RNA) where: Base-Base interactions energy: -278.162 where: short stacking energy: -122.965 Base-Backbone interact. energy: -0.001 local terms energy: -116.805906 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.375 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: 2, replica: 10 ===================================== Write number: 761 Temperature: 0.644444 Total energy: -360.824191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.824191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582631 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.335 local terms energy: -114.412907 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 761 Temperature: 0.688889 Total energy: -365.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516689 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -100.327 Base-Backbone interact. energy: -1.332 local terms energy: -109.294793 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -27.354 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: 9 ===================================== Write number: 761 Temperature: 0.733333 Total energy: -346.158838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.158838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.196340 (E_RNA) where: Base-Base interactions energy: -245.729 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.268 local terms energy: -100.199002 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -20.415 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: 2 ===================================== Write number: 761 Temperature: 0.777778 Total energy: -335.732061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.973680 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.590 local terms energy: -87.297666 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -15.971 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: 6 ===================================== Write number: 761 Temperature: 0.822222 Total energy: -328.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.413593 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.545 local terms energy: -87.981989 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -16.932 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: 3 ===================================== Write number: 761 Temperature: 0.866667 Total energy: -321.148849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.811210 (E_RNA) where: Base-Base interactions energy: -238.797 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.122 local terms energy: -84.015323 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 761 Temperature: 0.911111 Total energy: -309.520094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.520094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.695831 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -84.301 Base-Backbone interact. energy: -1.584 local terms energy: -85.623767 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 761 Temperature: 0.955556 Total energy: -285.240665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.240665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.391159 (E_RNA) where: Base-Base interactions energy: -202.003 where: short stacking energy: -84.379 Base-Backbone interact. energy: -1.186 local terms energy: -91.202157 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 9.150 (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: 7 ===================================== Write number: 761 Temperature: 1.000000 Total energy: -262.115382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.797675 (E_RNA) where: Base-Base interactions energy: -181.797 where: short stacking energy: -69.825 Base-Backbone interact. energy: -0.131 local terms energy: -84.360611 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 762 Temperature: 0.600000 Total energy: -394.375763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.375763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.542228 (E_RNA) where: Base-Base interactions energy: -277.669 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.001 local terms energy: -116.872129 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -29.562 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: 10 ===================================== Write number: 762 Temperature: 0.644444 Total energy: -357.036544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.036544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.187347 (E_RNA) where: Base-Base interactions energy: -253.872 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.003 local terms energy: -110.312753 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -28.495 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: 3, replica: 1 ===================================== Write number: 762 Temperature: 0.688889 Total energy: -360.438678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.438678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.513864 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.362 local terms energy: -109.793138 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -26.240 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: 762 Temperature: 0.733333 Total energy: -335.213917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.213917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249501 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -85.644 Base-Backbone interact. energy: -0.252 local terms energy: -101.035741 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -20.037 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: 6 ===================================== Write number: 762 Temperature: 0.777778 Total energy: -328.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.338590 (E_RNA) where: Base-Base interactions energy: -244.832 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.183 local terms energy: -83.324243 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -16.608 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: 2 ===================================== Write number: 762 Temperature: 0.822222 Total energy: -330.247620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.247620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.519536 (E_RNA) where: Base-Base interactions energy: -237.860 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.564 local terms energy: -92.095723 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -16.765 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: 7, replica: 4 ===================================== Write number: 762 Temperature: 0.866667 Total energy: -316.263565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.263565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426302 (E_RNA) where: Base-Base interactions energy: -231.392 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.743 local terms energy: -86.599105 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 762 Temperature: 0.911111 Total energy: -321.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.493070 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -89.696 Base-Backbone interact. energy: 0.051 local terms energy: -91.535596 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.855 (S_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: 762 Temperature: 0.955556 Total energy: -282.998172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.998172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.244547 (E_RNA) where: Base-Base interactions energy: -199.304 where: short stacking energy: -90.860 Base-Backbone interact. energy: -0.428 local terms energy: -93.876787 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 762 Temperature: 1.000000 Total energy: -255.472263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.472263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.077405 (E_RNA) where: Base-Base interactions energy: -178.517 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.946 local terms energy: -82.614460 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 6.605 (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: 8 ===================================== Write number: 763 Temperature: 0.600000 Total energy: -390.978735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.978735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009307 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.041 local terms energy: -114.315743 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.345 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: 1 ===================================== Write number: 763 Temperature: 0.644444 Total energy: -364.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.347032 (E_RNA) where: Base-Base interactions energy: -254.715 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.497 local terms energy: -109.135309 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -26.997 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: 10 ===================================== Write number: 763 Temperature: 0.688889 Total energy: -349.957519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.400953 (E_RNA) where: Base-Base interactions energy: -242.741 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.240 local terms energy: -113.420514 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -29.973 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: 4, replica: 6 ===================================== Write number: 763 Temperature: 0.733333 Total energy: -338.248958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463040 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.001 local terms energy: -93.153467 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -17.131 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: 9 ===================================== Write number: 763 Temperature: 0.777778 Total energy: -329.391084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.391084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.441735 (E_RNA) where: Base-Base interactions energy: -235.769 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.333 local terms energy: -93.340276 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.355 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: 2 ===================================== Write number: 763 Temperature: 0.822222 Total energy: -332.692319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.692319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.844184 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.758 local terms energy: -87.468463 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 763 Temperature: 0.866667 Total energy: -314.384460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.384460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.717552 (E_RNA) where: Base-Base interactions energy: -222.506 where: short stacking energy: -89.233 Base-Backbone interact. energy: -1.014 local terms energy: -93.026507 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 763 Temperature: 0.911111 Total energy: -313.997299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781897 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.716 local terms energy: -73.013011 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 763 Temperature: 0.955556 Total energy: -287.609518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.609518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.936965 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.391 local terms energy: -92.857202 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 9.327 (S_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: 763 Temperature: 1.000000 Total energy: -247.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.156492 (E_RNA) where: Base-Base interactions energy: -171.022 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.680 local terms energy: -83.454644 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 8.143 (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: 8 ===================================== Write number: 764 Temperature: 0.600000 Total energy: -395.568633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.568633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.581397 (E_RNA) where: Base-Base interactions energy: -278.256 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.238 local terms energy: -117.087179 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -31.701 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: 1 ===================================== Write number: 764 Temperature: 0.644444 Total energy: -371.368798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.368798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.566942 (E_RNA) where: Base-Base interactions energy: -257.874 where: short stacking energy: -104.034 Base-Backbone interact. energy: 0.411 local terms energy: -114.103342 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -28.417 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: 6 ===================================== Write number: 764 Temperature: 0.688889 Total energy: -343.384028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.384028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.567315 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -102.942 Base-Backbone interact. energy: 2.363 local terms energy: -90.746251 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -17.997 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: 10 ===================================== Write number: 764 Temperature: 0.733333 Total energy: -351.609201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.609201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.333784 (E_RNA) where: Base-Base interactions energy: -248.351 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.001 local terms energy: -110.981690 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 7.725 (S_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: 764 Temperature: 0.777778 Total energy: -333.568104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.749077 (E_RNA) where: Base-Base interactions energy: -239.873 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.888 local terms energy: -92.988369 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -17.191 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: 764 Temperature: 0.822222 Total energy: -331.879502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.879502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.139674 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.247 local terms energy: -92.533114 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -19.070 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: 7, replica: 3 ===================================== Write number: 764 Temperature: 0.866667 Total energy: -319.211537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.211537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357092 (E_RNA) where: Base-Base interactions energy: -237.590 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.425 local terms energy: -82.341252 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 1.146 (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: 4 ===================================== Write number: 764 Temperature: 0.911111 Total energy: -306.713669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.713669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727668 (E_RNA) where: Base-Base interactions energy: -224.011 where: short stacking energy: -84.062 Base-Backbone interact. energy: -1.982 local terms energy: -81.818569 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.014 (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: 5 ===================================== Write number: 764 Temperature: 0.955556 Total energy: -284.532312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.532312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.535274 (E_RNA) where: Base-Base interactions energy: -201.791 where: short stacking energy: -88.972 Base-Backbone interact. energy: 1.152 local terms energy: -93.909357 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 764 Temperature: 1.000000 Total energy: -263.385857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.385857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.282184 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.077 local terms energy: -82.828906 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 3.896 (S_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: 765 Temperature: 0.600000 Total energy: -393.299554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.299554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.353275 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.000 local terms energy: -119.363297 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -31.244 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: 765 Temperature: 0.644444 Total energy: -368.508542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.508542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572931 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.402 local terms energy: -111.333731 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -29.139 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: 6 ===================================== Write number: 765 Temperature: 0.688889 Total energy: -351.152817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.152817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206936 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -101.841 Base-Backbone interact. energy: 0.320 local terms energy: -94.838001 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -18.537 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: 2 ===================================== Write number: 765 Temperature: 0.733333 Total energy: -339.333724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.571116 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.723 local terms energy: -83.947569 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -16.622 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: 10 ===================================== Write number: 765 Temperature: 0.777778 Total energy: -349.924890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.924890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.677856 (E_RNA) where: Base-Base interactions energy: -245.077 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.041 local terms energy: -112.559699 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 7.753 (S_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: 765 Temperature: 0.822222 Total energy: -330.873035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.873035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.948173 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.161 local terms energy: -95.079833 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -18.034 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: 3 ===================================== Write number: 765 Temperature: 0.866667 Total energy: -316.806390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.557694 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.920 local terms energy: -85.008885 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -16.265 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: 8, replica: 4 ===================================== Write number: 765 Temperature: 0.911111 Total energy: -318.600854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.600854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.668809 (E_RNA) where: Base-Base interactions energy: -233.632 where: short stacking energy: -84.850 Base-Backbone interact. energy: -1.165 local terms energy: -86.516238 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 765 Temperature: 0.955556 Total energy: -288.805494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.805494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.353631 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -87.355 Base-Backbone interact. energy: -1.306 local terms energy: -88.837820 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 765 Temperature: 1.000000 Total energy: -264.301373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.301373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.621128 (E_RNA) where: Base-Base interactions energy: -177.710 where: short stacking energy: -71.415 Base-Backbone interact. energy: -0.322 local terms energy: -92.589222 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 6.320 (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: 8 ===================================== Write number: 766 Temperature: 0.600000 Total energy: -387.880890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.959995 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.002 local terms energy: -115.323027 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -31.376 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: 2, replica: 1 ===================================== Write number: 766 Temperature: 0.644444 Total energy: -371.514799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.514799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.640458 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.826 local terms energy: -114.841650 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -28.148 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: 2 ===================================== Write number: 766 Temperature: 0.688889 Total energy: -346.359448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.359448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.524469 (E_RNA) where: Base-Base interactions energy: -255.893 where: short stacking energy: -95.264 Base-Backbone interact. energy: -1.196 local terms energy: -89.435138 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -16.199 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: 6 ===================================== Write number: 766 Temperature: 0.733333 Total energy: -339.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727791 (E_RNA) where: Base-Base interactions energy: -245.013 where: short stacking energy: -91.634 Base-Backbone interact. energy: 1.227 local terms energy: -95.941723 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -16.648 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: 10 ===================================== Write number: 766 Temperature: 0.777778 Total energy: -348.440106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.227016 (E_RNA) where: Base-Base interactions energy: -247.219 where: short stacking energy: -111.848 Base-Backbone interact. energy: -0.448 local terms energy: -107.560562 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -30.643 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: 6, replica: 9 ===================================== Write number: 766 Temperature: 0.822222 Total energy: -338.314069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.331695 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.309 local terms energy: -100.410497 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -21.210 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: 4 ===================================== Write number: 766 Temperature: 0.866667 Total energy: -312.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149053 (E_RNA) where: Base-Base interactions energy: -223.235 where: short stacking energy: -76.171 Base-Backbone interact. energy: -1.015 local terms energy: -89.947287 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.003 (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: 3 ===================================== Write number: 766 Temperature: 0.911111 Total energy: -310.629435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.629435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.754278 (E_RNA) where: Base-Base interactions energy: -231.912 where: short stacking energy: -89.212 Base-Backbone interact. energy: 0.208 local terms energy: -80.593209 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 766 Temperature: 0.955556 Total energy: -295.843251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.843251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.128362 (E_RNA) where: Base-Base interactions energy: -211.470 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.236 local terms energy: -93.775718 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 766 Temperature: 1.000000 Total energy: -270.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.964313 (E_RNA) where: Base-Base interactions energy: -181.709 where: short stacking energy: -73.882 Base-Backbone interact. energy: -0.453 local terms energy: -92.868654 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 767 Temperature: 0.600000 Total energy: -386.155821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155821 (E_RNA) where: Base-Base interactions energy: -273.486 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.045 local terms energy: -112.624464 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -30.433 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: 767 Temperature: 0.644444 Total energy: -368.825638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.825638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.877449 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.462 local terms energy: -104.746476 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -26.107 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: 767 Temperature: 0.688889 Total energy: -338.253529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.253529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.285270 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.786 local terms energy: -98.247822 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -15.036 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: 10 ===================================== Write number: 767 Temperature: 0.733333 Total energy: -358.323329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.323329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427608 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -115.096 Base-Backbone interact. energy: -0.041 local terms energy: -114.854359 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 7.104 (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: 6 ===================================== Write number: 767 Temperature: 0.777778 Total energy: -334.632032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.632032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.737735 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.660 local terms energy: -89.145364 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -15.334 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: 767 Temperature: 0.822222 Total energy: -328.583805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.583805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620624 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.282 local terms energy: -91.312787 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -20.484 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: 4 ===================================== Write number: 767 Temperature: 0.866667 Total energy: -312.794670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.794670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981111 (E_RNA) where: Base-Base interactions energy: -226.834 where: short stacking energy: -80.396 Base-Backbone interact. energy: -1.032 local terms energy: -86.860838 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 767 Temperature: 0.911111 Total energy: -293.675394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.675394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925376 (E_RNA) where: Base-Base interactions energy: -206.146 where: short stacking energy: -89.042 Base-Backbone interact. energy: -1.093 local terms energy: -94.686660 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 8.250 (S_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: 767 Temperature: 0.955556 Total energy: -307.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.854655 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -88.551 Base-Backbone interact. energy: 1.221 local terms energy: -94.047651 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 767 Temperature: 1.000000 Total energy: -268.538534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.538534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.400616 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.177 local terms energy: -88.048264 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 768 Temperature: 0.600000 Total energy: -392.664026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.664026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.689444 (E_RNA) where: Base-Base interactions energy: -275.498 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.003 local terms energy: -117.188932 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -31.889 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: 768 Temperature: 0.644444 Total energy: -362.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.959641 (E_RNA) where: Base-Base interactions energy: -255.398 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.713 local terms energy: -106.849216 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.262 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: 10 ===================================== Write number: 768 Temperature: 0.688889 Total energy: -354.525450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.452730 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.486 local terms energy: -106.269958 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 5.927 (S_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: 768 Temperature: 0.733333 Total energy: -336.755817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.223483 (E_RNA) where: Base-Base interactions energy: -240.050 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.664 local terms energy: -96.509110 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -15.401 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: 5, replica: 9 ===================================== Write number: 768 Temperature: 0.777778 Total energy: -324.545650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.545650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.624147 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.104 local terms energy: -90.421838 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -17.563 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: 6 ===================================== Write number: 768 Temperature: 0.822222 Total energy: -324.761671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097076 (E_RNA) where: Base-Base interactions energy: -238.152 where: short stacking energy: -89.997 Base-Backbone interact. energy: -1.540 local terms energy: -85.405291 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -15.313 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: 7, replica: 4 ===================================== Write number: 768 Temperature: 0.866667 Total energy: -310.506354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.506354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.590245 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.122 local terms energy: -84.168225 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 768 Temperature: 0.911111 Total energy: -293.531087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.531087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.404843 (E_RNA) where: Base-Base interactions energy: -208.556 where: short stacking energy: -91.647 Base-Backbone interact. energy: 0.865 local terms energy: -94.515958 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 768 Temperature: 0.955556 Total energy: -306.996338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.996338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.463633 (E_RNA) where: Base-Base interactions energy: -219.890 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.028 local terms energy: -87.674138 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 768 Temperature: 1.000000 Total energy: -243.489740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.644761 (E_RNA) where: Base-Base interactions energy: -165.980 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.780 local terms energy: -82.689669 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 769 Temperature: 0.600000 Total energy: -390.542486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.542486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.619752 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.044 local terms energy: -113.569057 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.515 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: 1 ===================================== Write number: 769 Temperature: 0.644444 Total energy: -369.337279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.337279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366582 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -102.298 Base-Backbone interact. energy: -0.494 local terms energy: -109.973309 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -25.701 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: 769 Temperature: 0.688889 Total energy: -354.175279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.942386 (E_RNA) where: Base-Base interactions energy: -251.355 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.003 local terms energy: -109.583940 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 6.767 (S_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: 769 Temperature: 0.733333 Total energy: -345.598960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.598960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.669395 (E_RNA) where: Base-Base interactions energy: -254.050 where: short stacking energy: -97.176 Base-Backbone interact. energy: -0.999 local terms energy: -90.620430 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -14.054 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: 769 Temperature: 0.777778 Total energy: -341.036953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.096633 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -94.364 Base-Backbone interact. energy: 0.066 local terms energy: -94.298333 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -18.557 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: 4 ===================================== Write number: 769 Temperature: 0.822222 Total energy: -331.140141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.295104 (E_RNA) where: Base-Base interactions energy: -237.656 where: short stacking energy: -86.574 Base-Backbone interact. energy: -1.215 local terms energy: -94.107785 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 769 Temperature: 0.866667 Total energy: -318.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580635 (E_RNA) where: Base-Base interactions energy: -236.956 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.112 local terms energy: -81.513196 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -16.475 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: 8, replica: 3 ===================================== Write number: 769 Temperature: 0.911111 Total energy: -312.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.113682 (E_RNA) where: Base-Base interactions energy: -213.840 where: short stacking energy: -90.626 Base-Backbone interact. energy: -1.506 local terms energy: -101.402057 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 769 Temperature: 0.955556 Total energy: -289.923124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.923124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.897505 (E_RNA) where: Base-Base interactions energy: -208.254 where: short stacking energy: -86.464 Base-Backbone interact. energy: 0.441 local terms energy: -91.181063 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 8.974 (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: 7 ===================================== Write number: 769 Temperature: 1.000000 Total energy: -260.733375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.733375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.480150 (E_RNA) where: Base-Base interactions energy: -179.532 where: short stacking energy: -66.676 Base-Backbone interact. energy: -1.410 local terms energy: -84.538142 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 4.747 (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: 8 ===================================== Write number: 770 Temperature: 0.600000 Total energy: -396.719433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.719433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.721823 (E_RNA) where: Base-Base interactions energy: -279.860 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.331 local terms energy: -116.530734 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -31.932 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: 770 Temperature: 0.644444 Total energy: -372.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.381101 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.722 local terms energy: -104.990196 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -26.134 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: 770 Temperature: 0.688889 Total energy: -335.327427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.327427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791443 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.429 local terms energy: -91.681831 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -15.286 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: 4, replica: 10 ===================================== Write number: 770 Temperature: 0.733333 Total energy: -343.537270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.661122 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.239 local terms energy: -109.393357 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 7.124 (S_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: 770 Temperature: 0.777778 Total energy: -327.998776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.219768 (E_RNA) where: Base-Base interactions energy: -231.345 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.976 local terms energy: -95.899125 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -20.859 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: 4 ===================================== Write number: 770 Temperature: 0.822222 Total energy: -326.643212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737887 (E_RNA) where: Base-Base interactions energy: -231.510 where: short stacking energy: -86.593 Base-Backbone interact. energy: -1.320 local terms energy: -94.995472 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 770 Temperature: 0.866667 Total energy: -325.139461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.308164 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -87.774 Base-Backbone interact. energy: -0.547 local terms energy: -93.328471 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -15.709 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: 3 ===================================== Write number: 770 Temperature: 0.911111 Total energy: -299.793932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.927338 (E_RNA) where: Base-Base interactions energy: -218.265 where: short stacking energy: -94.394 Base-Backbone interact. energy: -1.099 local terms energy: -84.788064 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 770 Temperature: 0.955556 Total energy: -279.559713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.559713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.625569 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.897 local terms energy: -88.987427 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 770 Temperature: 1.000000 Total energy: -233.645412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.645412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.424583 (E_RNA) where: Base-Base interactions energy: -159.703 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.320 local terms energy: -81.401222 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 7.779 (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: 8 ===================================== Write number: 771 Temperature: 0.600000 Total energy: -393.966548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.966548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.047483 (E_RNA) where: Base-Base interactions energy: -279.339 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.576 local terms energy: -114.132937 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -31.932 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: 771 Temperature: 0.644444 Total energy: -344.959512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.959512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165307 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.681 local terms energy: -94.720766 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -15.597 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: 1 ===================================== Write number: 771 Temperature: 0.688889 Total energy: -364.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.432764 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -97.227 Base-Backbone interact. energy: -1.392 local terms energy: -104.564231 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -21.831 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: 771 Temperature: 0.733333 Total energy: -342.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.090808 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.360 local terms energy: -102.098693 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -20.896 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: 771 Temperature: 0.777778 Total energy: -348.014741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.014741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.924056 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.002 local terms energy: -107.823606 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 5.909 (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: 4 ===================================== Write number: 771 Temperature: 0.822222 Total energy: -320.105080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.105080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.264056 (E_RNA) where: Base-Base interactions energy: -227.912 where: short stacking energy: -83.685 Base-Backbone interact. energy: -1.308 local terms energy: -92.226634 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 771 Temperature: 0.866667 Total energy: -314.056293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.056293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.359134 (E_RNA) where: Base-Base interactions energy: -233.744 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.274 local terms energy: -81.170308 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 771 Temperature: 0.911111 Total energy: -300.332834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.332834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.557533 (E_RNA) where: Base-Base interactions energy: -215.474 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.557 local terms energy: -86.609595 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 771 Temperature: 0.955556 Total energy: -269.269282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.269282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.917401 (E_RNA) where: Base-Base interactions energy: -193.410 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.769 local terms energy: -85.499391 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 771 Temperature: 1.000000 Total energy: -247.113361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.001322 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.309 local terms energy: -81.187376 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 6.888 (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: 8 ===================================== Write number: 772 Temperature: 0.600000 Total energy: -388.837293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.837293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.906362 (E_RNA) where: Base-Base interactions energy: -274.598 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.333 local terms energy: -113.974944 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -32.178 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: 772 Temperature: 0.644444 Total energy: -353.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.197487 (E_RNA) where: Base-Base interactions energy: -255.585 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.872 local terms energy: -96.740113 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -15.886 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: 1 ===================================== Write number: 772 Temperature: 0.688889 Total energy: -368.319316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.319316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.472876 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -101.684 Base-Backbone interact. energy: -0.724 local terms energy: -104.581870 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -27.819 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: 9 ===================================== Write number: 772 Temperature: 0.733333 Total energy: -339.892218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.966100 (E_RNA) where: Base-Base interactions energy: -247.413 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.027 local terms energy: -92.526210 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -18.878 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: 5, replica: 10 ===================================== Write number: 772 Temperature: 0.777778 Total energy: -341.583210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.135076 (E_RNA) where: Base-Base interactions energy: -244.415 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.010 local terms energy: -102.710972 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 5.552 (S_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: 772 Temperature: 0.822222 Total energy: -319.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.646700 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -84.804 Base-Backbone interact. energy: -0.761 local terms energy: -88.779802 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 772 Temperature: 0.866667 Total energy: -316.529504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612333 (E_RNA) where: Base-Base interactions energy: -232.015 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.116 local terms energy: -84.524541 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 772 Temperature: 0.911111 Total energy: -322.211319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.211319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.125986 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -99.713 Base-Backbone interact. energy: -1.067 local terms energy: -96.708299 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 2.915 (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: 772 Temperature: 0.955556 Total energy: -277.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042406 (E_RNA) where: Base-Base interactions energy: -194.244 where: short stacking energy: -79.226 Base-Backbone interact. energy: -2.162 local terms energy: -90.470816 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 772 Temperature: 1.000000 Total energy: -252.455844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.089666 (E_RNA) where: Base-Base interactions energy: -176.934 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.446 local terms energy: -81.709769 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -18.951 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: 1, replica: 8 ===================================== Write number: 773 Temperature: 0.600000 Total energy: -386.455868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.606807 (E_RNA) where: Base-Base interactions energy: -274.105 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.126 local terms energy: -112.375584 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -31.851 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: 1 ===================================== Write number: 773 Temperature: 0.644444 Total energy: -373.531085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.531085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.540069 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -103.453 Base-Backbone interact. energy: 0.117 local terms energy: -109.029031 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -27.399 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: 2 ===================================== Write number: 773 Temperature: 0.688889 Total energy: -348.486301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.486301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.716733 (E_RNA) where: Base-Base interactions energy: -258.529 where: short stacking energy: -99.942 Base-Backbone interact. energy: -1.524 local terms energy: -88.663972 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -15.241 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: 10 ===================================== Write number: 773 Temperature: 0.733333 Total energy: -348.714774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.714774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358478 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.917 local terms energy: -101.684064 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 7.644 (S_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: 773 Temperature: 0.777778 Total energy: -332.096041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.096041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.330477 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -89.386 Base-Backbone interact. energy: 0.099 local terms energy: -92.569197 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -19.433 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: 4 ===================================== Write number: 773 Temperature: 0.822222 Total energy: -328.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943657 (E_RNA) where: Base-Base interactions energy: -236.172 where: short stacking energy: -91.542 Base-Backbone interact. energy: -1.032 local terms energy: -93.415926 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 773 Temperature: 0.866667 Total energy: -312.649730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.816411 (E_RNA) where: Base-Base interactions energy: -235.689 where: short stacking energy: -84.562 Base-Backbone interact. energy: 0.933 local terms energy: -78.947805 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 773 Temperature: 0.911111 Total energy: -321.144484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.144484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.845091 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.923 local terms energy: -91.362414 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.701 (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: 773 Temperature: 0.955556 Total energy: -259.621342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.621342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.408171 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.929 local terms energy: -79.678623 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 773 Temperature: 1.000000 Total energy: -247.045168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.045168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.668602 (E_RNA) where: Base-Base interactions energy: -170.169 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.584 local terms energy: -82.916201 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -17.695 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: 1 ===================================== Write number: 774 Temperature: 0.600000 Total energy: -371.227482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.265584 (E_RNA) where: Base-Base interactions energy: -266.535 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.913 local terms energy: -103.817058 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -24.890 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: 8 ===================================== Write number: 774 Temperature: 0.644444 Total energy: -384.388383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.682793 (E_RNA) where: Base-Base interactions energy: -271.103 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.003 local terms energy: -113.576640 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -31.824 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: 10 ===================================== Write number: 774 Temperature: 0.688889 Total energy: -353.231314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.231314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.862230 (E_RNA) where: Base-Base interactions energy: -248.672 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.866 local terms energy: -110.324155 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 6.631 (S_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: 774 Temperature: 0.733333 Total energy: -340.192918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.192918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534916 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -89.855 Base-Backbone interact. energy: -2.108 local terms energy: -93.729517 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -13.076 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: 9 ===================================== Write number: 774 Temperature: 0.777778 Total energy: -323.425454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.425454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.543085 (E_RNA) where: Base-Base interactions energy: -230.033 where: short stacking energy: -84.713 Base-Backbone interact. energy: -1.498 local terms energy: -92.011953 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -14.825 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: 4 ===================================== Write number: 774 Temperature: 0.822222 Total energy: -324.514284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.514284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592965 (E_RNA) where: Base-Base interactions energy: -229.381 where: short stacking energy: -83.797 Base-Backbone interact. energy: -1.129 local terms energy: -94.083748 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -17.005 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: 7, replica: 6 ===================================== Write number: 774 Temperature: 0.866667 Total energy: -314.637319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.637319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.848211 (E_RNA) where: Base-Base interactions energy: -241.256 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.261 local terms energy: -73.330622 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -14.446 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: 774 Temperature: 0.911111 Total energy: -314.875682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.757509 (E_RNA) where: Base-Base interactions energy: -226.282 where: short stacking energy: -86.954 Base-Backbone interact. energy: 0.026 local terms energy: -89.501248 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.882 (S_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: 774 Temperature: 0.955556 Total energy: -271.479989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.227962 (E_RNA) where: Base-Base interactions energy: -192.372 where: short stacking energy: -79.268 Base-Backbone interact. energy: -0.206 local terms energy: -87.650065 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 8.748 (S_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: 774 Temperature: 1.000000 Total energy: -263.642571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.642571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.913583 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.289 local terms energy: -82.351990 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 5.271 (S_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: 775 Temperature: 0.600000 Total energy: -374.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366664 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.879 local terms energy: -107.578932 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -24.292 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: 8 ===================================== Write number: 775 Temperature: 0.644444 Total energy: -385.805155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.805155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230261 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.001 local terms energy: -112.816989 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -31.959 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: 3, replica: 10 ===================================== Write number: 775 Temperature: 0.688889 Total energy: -355.199627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.199627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.580019 (E_RNA) where: Base-Base interactions energy: -250.267 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.423 local terms energy: -111.890355 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -28.877 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: 4, replica: 2 ===================================== Write number: 775 Temperature: 0.733333 Total energy: -346.322358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.322358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.427744 (E_RNA) where: Base-Base interactions energy: -248.212 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.155 local terms energy: -98.060798 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -17.198 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: 9 ===================================== Write number: 775 Temperature: 0.777778 Total energy: -330.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.509839 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -80.967 Base-Backbone interact. energy: -2.499 local terms energy: -97.251160 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -15.656 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: 4 ===================================== Write number: 775 Temperature: 0.822222 Total energy: -327.589731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.589731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.863495 (E_RNA) where: Base-Base interactions energy: -236.141 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.374 local terms energy: -91.348889 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -16.747 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: 7, replica: 6 ===================================== Write number: 775 Temperature: 0.866667 Total energy: -317.227632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.227632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.655550 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -90.510 Base-Backbone interact. energy: 0.135 local terms energy: -82.131263 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -14.722 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: 8, replica: 5 ===================================== Write number: 775 Temperature: 0.911111 Total energy: -268.231164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.231164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.460612 (E_RNA) where: Base-Base interactions energy: -190.893 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.728 local terms energy: -84.840094 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 8.229 (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: 3 ===================================== Write number: 775 Temperature: 0.955556 Total energy: -324.888648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.888648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.427719 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -94.832 Base-Backbone interact. energy: -1.233 local terms energy: -81.383307 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 775 Temperature: 1.000000 Total energy: -263.211583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.211583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360010 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.530 local terms energy: -87.808228 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 776 Temperature: 0.600000 Total energy: -390.996857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.996857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.996857 (E_RNA) where: Base-Base interactions energy: -281.645 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.004 local terms energy: -109.348063 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -30.728 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: 776 Temperature: 0.644444 Total energy: -372.111047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.111047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.231937 (E_RNA) where: Base-Base interactions energy: -260.548 where: short stacking energy: -98.007 Base-Backbone interact. energy: 0.037 local terms energy: -111.721270 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -26.576 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: 2 ===================================== Write number: 776 Temperature: 0.688889 Total energy: -354.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528304 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.638 local terms energy: -97.788678 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -16.306 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: 10 ===================================== Write number: 776 Temperature: 0.733333 Total energy: -355.042211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203548 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -106.107 Base-Backbone interact. energy: -0.000 local terms energy: -111.134537 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -29.812 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: 5, replica: 9 ===================================== Write number: 776 Temperature: 0.777778 Total energy: -323.391587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.391587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.431188 (E_RNA) where: Base-Base interactions energy: -229.549 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.456 local terms energy: -93.425793 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -16.629 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: 4 ===================================== Write number: 776 Temperature: 0.822222 Total energy: -330.170958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.224673 (E_RNA) where: Base-Base interactions energy: -238.081 where: short stacking energy: -82.495 Base-Backbone interact. energy: -3.091 local terms energy: -89.396256 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 776 Temperature: 0.866667 Total energy: -320.193479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.231044 (E_RNA) where: Base-Base interactions energy: -238.291 where: short stacking energy: -90.841 Base-Backbone interact. energy: 0.554 local terms energy: -82.493725 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -14.952 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: 5 ===================================== Write number: 776 Temperature: 0.911111 Total energy: -275.897233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.897233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488480 (E_RNA) where: Base-Base interactions energy: -198.994 where: short stacking energy: -85.232 Base-Backbone interact. energy: 0.132 local terms energy: -85.627235 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 8.591 (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: 3 ===================================== Write number: 776 Temperature: 0.955556 Total energy: -309.034871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.034871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.530025 (E_RNA) where: Base-Base interactions energy: -236.105 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.846 local terms energy: -72.579323 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -17.688 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: 10, replica: 7 ===================================== Write number: 776 Temperature: 1.000000 Total energy: -250.223348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.223348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.654090 (E_RNA) where: Base-Base interactions energy: -183.779 where: short stacking energy: -82.768 Base-Backbone interact. energy: 1.157 local terms energy: -72.421219 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 777 Temperature: 0.600000 Total energy: -386.142963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.142963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.296460 (E_RNA) where: Base-Base interactions energy: -276.158 where: short stacking energy: -120.500 Base-Backbone interact. energy: 0.851 local terms energy: -110.989281 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -31.176 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: 1 ===================================== Write number: 777 Temperature: 0.644444 Total energy: -374.230090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.230090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.233782 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.790 local terms energy: -105.050549 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.648 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: 777 Temperature: 0.688889 Total energy: -346.847693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.847693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.147100 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.443 local terms energy: -99.186891 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -15.900 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: 10 ===================================== Write number: 777 Temperature: 0.733333 Total energy: -348.993482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.993482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.317126 (E_RNA) where: Base-Base interactions energy: -244.849 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.122 local terms energy: -111.675686 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 7.324 (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: 9 ===================================== Write number: 777 Temperature: 0.777778 Total energy: -327.103182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.217950 (E_RNA) where: Base-Base interactions energy: -233.041 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.568 local terms energy: -93.609231 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -17.776 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: 6 ===================================== Write number: 777 Temperature: 0.822222 Total energy: -327.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607409 (E_RNA) where: Base-Base interactions energy: -240.913 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.737 local terms energy: -85.956655 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -16.078 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: 7, replica: 4 ===================================== Write number: 777 Temperature: 0.866667 Total energy: -322.946389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.014238 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -82.750 Base-Backbone interact. energy: -1.600 local terms energy: -92.164561 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 777 Temperature: 0.911111 Total energy: -317.574246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.574246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.054448 (E_RNA) where: Base-Base interactions energy: -236.944 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.301 local terms energy: -80.809368 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -17.480 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: 5 ===================================== Write number: 777 Temperature: 0.955556 Total energy: -261.822439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.638405 (E_RNA) where: Base-Base interactions energy: -183.866 where: short stacking energy: -76.912 Base-Backbone interact. energy: 0.438 local terms energy: -87.211065 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 8.816 (S_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: 777 Temperature: 1.000000 Total energy: -241.632566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.632566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116274 (E_RNA) where: Base-Base interactions energy: -171.603 where: short stacking energy: -71.653 Base-Backbone interact. energy: -0.309 local terms energy: -76.204600 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -14.334 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: 1, replica: 8 ===================================== Write number: 778 Temperature: 0.600000 Total energy: -389.329247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.329247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.399281 (E_RNA) where: Base-Base interactions energy: -277.099 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.051 local terms energy: -112.249815 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -30.405 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: 2, replica: 1 ===================================== Write number: 778 Temperature: 0.644444 Total energy: -376.506708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.506708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508677 (E_RNA) where: Base-Base interactions energy: -265.590 where: short stacking energy: -98.037 Base-Backbone interact. energy: -0.715 local terms energy: -110.203515 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -26.066 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: 10 ===================================== Write number: 778 Temperature: 0.688889 Total energy: -354.936700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.936700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.037997 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -114.016 Base-Backbone interact. energy: -0.000 local terms energy: -104.442629 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 778 Temperature: 0.733333 Total energy: -346.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.529776 (E_RNA) where: Base-Base interactions energy: -254.954 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.889 local terms energy: -90.687088 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -14.150 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: 9 ===================================== Write number: 778 Temperature: 0.777778 Total energy: -319.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.435577 (E_RNA) where: Base-Base interactions energy: -231.952 where: short stacking energy: -79.806 Base-Backbone interact. energy: -0.302 local terms energy: -87.180858 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -10.796 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: 6, replica: 6 ===================================== Write number: 778 Temperature: 0.822222 Total energy: -323.929896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.929896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.076255 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.722 local terms energy: -84.379899 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -16.162 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: 4 ===================================== Write number: 778 Temperature: 0.866667 Total energy: -321.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.471721 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.569 local terms energy: -87.841883 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 778 Temperature: 0.911111 Total energy: -305.468277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.468277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.796260 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.745 local terms energy: -86.383440 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 778 Temperature: 0.955556 Total energy: -258.525473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.525473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.446660 (E_RNA) where: Base-Base interactions energy: -179.749 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.339 local terms energy: -84.358974 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 5.921 (S_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: 778 Temperature: 1.000000 Total energy: -258.658290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.658290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.082671 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.644 local terms energy: -81.147131 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 10.424 (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: 8 ===================================== Write number: 779 Temperature: 0.600000 Total energy: -387.476806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.702807 (E_RNA) where: Base-Base interactions energy: -271.423 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.005 local terms energy: -116.274557 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -32.212 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: 779 Temperature: 0.644444 Total energy: -366.879337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.879337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.008984 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -100.340 Base-Backbone interact. energy: -0.840 local terms energy: -103.671772 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -26.926 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: 10 ===================================== Write number: 779 Temperature: 0.688889 Total energy: -356.592986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.592986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.260765 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.279 local terms energy: -114.608380 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 779 Temperature: 0.733333 Total energy: -334.492662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.492662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.668428 (E_RNA) where: Base-Base interactions energy: -237.687 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.925 local terms energy: -96.056396 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -14.170 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: 9 ===================================== Write number: 779 Temperature: 0.777778 Total energy: -328.423224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.423224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472250 (E_RNA) where: Base-Base interactions energy: -231.825 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.306 local terms energy: -96.340958 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -13.289 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: 4 ===================================== Write number: 779 Temperature: 0.822222 Total energy: -339.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.507057 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.783 local terms energy: -91.431367 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 779 Temperature: 0.866667 Total energy: -316.668571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.668571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.787274 (E_RNA) where: Base-Base interactions energy: -238.058 where: short stacking energy: -89.090 Base-Backbone interact. energy: 1.868 local terms energy: -80.596781 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -15.950 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: 3 ===================================== Write number: 779 Temperature: 0.911111 Total energy: -305.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.332560 (E_RNA) where: Base-Base interactions energy: -222.955 where: short stacking energy: -84.413 Base-Backbone interact. energy: -1.221 local terms energy: -84.195258 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 779 Temperature: 0.955556 Total energy: -260.687628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.687628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.995207 (E_RNA) where: Base-Base interactions energy: -179.865 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.325 local terms energy: -86.805295 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 6.308 (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: 5 ===================================== Write number: 779 Temperature: 1.000000 Total energy: -263.862185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.862185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588379 (E_RNA) where: Base-Base interactions energy: -189.773 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.911 local terms energy: -82.904534 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 9.726 (S_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: 780 Temperature: 0.600000 Total energy: -377.745928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.745928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.785629 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -104.768 Base-Backbone interact. energy: -0.747 local terms energy: -106.110438 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -25.146 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: 8 ===================================== Write number: 780 Temperature: 0.644444 Total energy: -386.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645520 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.248 local terms energy: -110.757564 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -31.680 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: 10 ===================================== Write number: 780 Temperature: 0.688889 Total energy: -348.065588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.065588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.543704 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -109.480 Base-Backbone interact. energy: -0.000 local terms energy: -116.783323 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 780 Temperature: 0.733333 Total energy: -332.395579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.395579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.863767 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -88.043 Base-Backbone interact. energy: -0.301 local terms energy: -92.316988 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -14.784 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: 5, replica: 4 ===================================== Write number: 780 Temperature: 0.777778 Total energy: -331.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417401 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -86.524 Base-Backbone interact. energy: -1.058 local terms energy: -93.797453 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 780 Temperature: 0.822222 Total energy: -324.717814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.717814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.790975 (E_RNA) where: Base-Base interactions energy: -235.163 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.160 local terms energy: -89.468152 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -14.491 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: 3 ===================================== Write number: 780 Temperature: 0.866667 Total energy: -310.542336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.542336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.150052 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.560 local terms energy: -83.155682 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 780 Temperature: 0.911111 Total energy: -308.686217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.686217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.295945 (E_RNA) where: Base-Base interactions energy: -232.395 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.578 local terms energy: -76.330873 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 780 Temperature: 0.955556 Total energy: -268.754347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.754347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.666583 (E_RNA) where: Base-Base interactions energy: -186.887 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.885 local terms energy: -90.894960 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 9.912 (S_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: 780 Temperature: 1.000000 Total energy: -274.702239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.702239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.706189 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -74.637 Base-Backbone interact. energy: 0.074 local terms energy: -85.323709 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 781 Temperature: 0.600000 Total energy: -378.567563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.567563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.700090 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -103.978 Base-Backbone interact. energy: -1.245 local terms energy: -112.193968 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -26.435 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: 781 Temperature: 0.644444 Total energy: -388.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.766002 (E_RNA) where: Base-Base interactions energy: -276.836 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.005 local terms energy: -111.925467 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -31.220 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: 10 ===================================== Write number: 781 Temperature: 0.688889 Total energy: -349.354884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.354884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.677043 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.000 local terms energy: -108.365869 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 781 Temperature: 0.733333 Total energy: -348.724706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.724706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.737205 (E_RNA) where: Base-Base interactions energy: -251.097 where: short stacking energy: -92.133 Base-Backbone interact. energy: -1.258 local terms energy: -96.486898 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 781 Temperature: 0.777778 Total energy: -334.256385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.256385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.603347 (E_RNA) where: Base-Base interactions energy: -238.299 where: short stacking energy: -91.279 Base-Backbone interact. energy: -0.609 local terms energy: -95.695082 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -16.725 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: 6, replica: 3 ===================================== Write number: 781 Temperature: 0.822222 Total energy: -322.713925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.713925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.393156 (E_RNA) where: Base-Base interactions energy: -237.928 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.915 local terms energy: -84.549739 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -18.766 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: 7, replica: 9 ===================================== Write number: 781 Temperature: 0.866667 Total energy: -318.492504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.492504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.710452 (E_RNA) where: Base-Base interactions energy: -228.538 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.202 local terms energy: -89.970627 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -13.018 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: 8, replica: 5 ===================================== Write number: 781 Temperature: 0.911111 Total energy: -280.667149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.667149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.858462 (E_RNA) where: Base-Base interactions energy: -186.594 where: short stacking energy: -80.809 Base-Backbone interact. energy: -1.219 local terms energy: -102.045578 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 9.191 (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: 6 ===================================== Write number: 781 Temperature: 0.955556 Total energy: -307.576063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.576063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887171 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.265 local terms energy: -76.248907 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 781 Temperature: 1.000000 Total energy: -243.150285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.150285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.144788 (E_RNA) where: Base-Base interactions energy: -169.313 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.256 local terms energy: -83.551286 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 782 Temperature: 0.600000 Total energy: -380.511792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.511792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.746360 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.583 local terms energy: -117.776302 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -29.480 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: 2, replica: 1 ===================================== Write number: 782 Temperature: 0.644444 Total energy: -370.764992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.764992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.830573 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -102.866 Base-Backbone interact. energy: -1.185 local terms energy: -106.759022 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -26.404 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: 4 ===================================== Write number: 782 Temperature: 0.688889 Total energy: -348.937147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.937147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.983055 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -92.164 Base-Backbone interact. energy: -1.405 local terms energy: -96.386723 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -18.754 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: 10 ===================================== Write number: 782 Temperature: 0.733333 Total energy: -346.107134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.689402 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.002 local terms energy: -109.539495 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 7.582 (S_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: 782 Temperature: 0.777778 Total energy: -338.472821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822385 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.555 local terms energy: -86.109200 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -18.543 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: 6, replica: 3 ===================================== Write number: 782 Temperature: 0.822222 Total energy: -326.553911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.553911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.371064 (E_RNA) where: Base-Base interactions energy: -232.631 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.962 local terms energy: -93.778131 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.474 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: 7, replica: 9 ===================================== Write number: 782 Temperature: 0.866667 Total energy: -319.275094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.275094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.328785 (E_RNA) where: Base-Base interactions energy: -229.852 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.052 local terms energy: -89.425004 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -15.158 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: 782 Temperature: 0.911111 Total energy: -280.172853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.172853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.097804 (E_RNA) where: Base-Base interactions energy: -203.883 where: short stacking energy: -87.784 Base-Backbone interact. energy: 3.187 local terms energy: -88.401702 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -18.182 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: 9, replica: 6 ===================================== Write number: 782 Temperature: 0.955556 Total energy: -306.188324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.188324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.329873 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.871 local terms energy: -76.495858 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.142 (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: 7 ===================================== Write number: 782 Temperature: 1.000000 Total energy: -243.971058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.971058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.434375 (E_RNA) where: Base-Base interactions energy: -175.512 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.276 local terms energy: -78.526747 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 783 Temperature: 0.600000 Total energy: -383.877379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.877379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.877379 (E_RNA) where: Base-Base interactions energy: -274.306 where: short stacking energy: -117.454 Base-Backbone interact. energy: -0.240 local terms energy: -109.331483 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -28.421 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: 783 Temperature: 0.644444 Total energy: -371.917871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.917871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.044767 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.767 local terms energy: -108.237931 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -26.826 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: 4 ===================================== Write number: 783 Temperature: 0.688889 Total energy: -347.049542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.194973 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -86.801 Base-Backbone interact. energy: -1.862 local terms energy: -100.278122 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -20.146 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: 4, replica: 2 ===================================== Write number: 783 Temperature: 0.733333 Total energy: -345.678425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.726306 (E_RNA) where: Base-Base interactions energy: -254.471 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.626 local terms energy: -90.629173 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -18.115 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: 10 ===================================== Write number: 783 Temperature: 0.777778 Total energy: -338.874007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.874007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.974700 (E_RNA) where: Base-Base interactions energy: -241.822 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.040 local terms energy: -105.112592 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 8.101 (S_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: 783 Temperature: 0.822222 Total energy: -318.459028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.459028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.890511 (E_RNA) where: Base-Base interactions energy: -228.912 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.787 local terms energy: -89.247431 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 783 Temperature: 0.866667 Total energy: -317.847599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.847599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.880385 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -82.898 Base-Backbone interact. energy: -0.457 local terms energy: -88.038679 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -17.897 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: 6 ===================================== Write number: 783 Temperature: 0.911111 Total energy: -314.375856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.375856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.424026 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.638 local terms energy: -92.202790 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 783 Temperature: 0.955556 Total energy: -288.551069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.470813 (E_RNA) where: Base-Base interactions energy: -208.615 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.640 local terms energy: -88.216168 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 8.920 (S_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: 783 Temperature: 1.000000 Total energy: -245.357630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.357630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.769259 (E_RNA) where: Base-Base interactions energy: -170.804 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.481 local terms energy: -80.877920 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 6.412 (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: 1 ===================================== Write number: 784 Temperature: 0.600000 Total energy: -370.796730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.796730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.798312 (E_RNA) where: Base-Base interactions energy: -262.149 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.737 local terms energy: -107.912266 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -27.975 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: 784 Temperature: 0.644444 Total energy: -381.594271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.594271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.594340 (E_RNA) where: Base-Base interactions energy: -275.435 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.009 local terms energy: -106.150518 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -29.658 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: 784 Temperature: 0.688889 Total energy: -343.990801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.990801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056269 (E_RNA) where: Base-Base interactions energy: -252.346 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.710 local terms energy: -91.000152 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -17.118 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: 4 ===================================== Write number: 784 Temperature: 0.733333 Total energy: -347.364147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.364147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.393212 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -85.330 Base-Backbone interact. energy: -2.586 local terms energy: -101.435875 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.726 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: 10 ===================================== Write number: 784 Temperature: 0.777778 Total energy: -343.428559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.428559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303997 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.630 local terms energy: -105.168215 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 5.875 (S_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: 784 Temperature: 0.822222 Total energy: -311.295177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.295177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.230849 (E_RNA) where: Base-Base interactions energy: -232.293 where: short stacking energy: -90.706 Base-Backbone interact. energy: -0.645 local terms energy: -79.301228 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.936 (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: 9 ===================================== Write number: 784 Temperature: 0.866667 Total energy: -317.133535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.133535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.264715 (E_RNA) where: Base-Base interactions energy: -221.793 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.226 local terms energy: -95.245669 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -20.758 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: 6 ===================================== Write number: 784 Temperature: 0.911111 Total energy: -305.975120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.975120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.266832 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.381 local terms energy: -85.612840 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.292 (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: 784 Temperature: 0.955556 Total energy: -277.705999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.221421 (E_RNA) where: Base-Base interactions energy: -197.916 where: short stacking energy: -80.709 Base-Backbone interact. energy: 1.270 local terms energy: -90.575456 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 9.515 (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: 7 ===================================== Write number: 784 Temperature: 1.000000 Total energy: -261.512877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.512877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.636381 (E_RNA) where: Base-Base interactions energy: -175.354 where: short stacking energy: -76.175 Base-Backbone interact. energy: -0.425 local terms energy: -91.393939 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 785 Temperature: 0.600000 Total energy: -370.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.048485 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -99.961 Base-Backbone interact. energy: -1.127 local terms energy: -100.727867 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -26.526 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: 8 ===================================== Write number: 785 Temperature: 0.644444 Total energy: -386.909333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.989685 (E_RNA) where: Base-Base interactions energy: -275.980 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.006 local terms energy: -111.003179 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.364 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: 785 Temperature: 0.688889 Total energy: -347.131088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.131088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.414373 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -94.944 Base-Backbone interact. energy: -1.085 local terms energy: -95.903759 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -16.612 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: 10 ===================================== Write number: 785 Temperature: 0.733333 Total energy: -348.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.827041 (E_RNA) where: Base-Base interactions energy: -245.270 where: short stacking energy: -111.690 Base-Backbone interact. energy: -0.000 local terms energy: -109.556848 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 6.560 (S_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: 785 Temperature: 0.777778 Total energy: -338.950613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.950613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.066758 (E_RNA) where: Base-Base interactions energy: -248.512 where: short stacking energy: -92.148 Base-Backbone interact. energy: -1.475 local terms energy: -89.078907 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -21.034 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: 785 Temperature: 0.822222 Total energy: -317.939073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.939073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.812768 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -87.132 Base-Backbone interact. energy: -1.150 local terms energy: -81.593183 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 785 Temperature: 0.866667 Total energy: -322.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.529128 (E_RNA) where: Base-Base interactions energy: -233.898 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.376 local terms energy: -88.254987 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -19.422 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: 5 ===================================== Write number: 785 Temperature: 0.911111 Total energy: -294.357855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.357855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.256690 (E_RNA) where: Base-Base interactions energy: -206.102 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.895 local terms energy: -97.259315 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 9.899 (S_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: 785 Temperature: 0.955556 Total energy: -308.548946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.548946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.622592 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.151 local terms energy: -70.879102 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -15.429 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: 10, replica: 7 ===================================== Write number: 785 Temperature: 1.000000 Total energy: -232.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.004823 (E_RNA) where: Base-Base interactions energy: -155.159 where: short stacking energy: -65.347 Base-Backbone interact. energy: 1.689 local terms energy: -89.235574 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 8.195 (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: 1 ===================================== Write number: 786 Temperature: 0.600000 Total energy: -371.519535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660545 (E_RNA) where: Base-Base interactions energy: -263.230 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.995 local terms energy: -107.436006 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -27.041 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: 8 ===================================== Write number: 786 Temperature: 0.644444 Total energy: -385.860031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.860031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.964135 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -120.394 Base-Backbone interact. energy: -0.465 local terms energy: -110.292157 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -30.031 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: 786 Temperature: 0.688889 Total energy: -353.803046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.803046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.845215 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.002 local terms energy: -117.267424 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 7.042 (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: 2 ===================================== Write number: 786 Temperature: 0.733333 Total energy: -345.651951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.651951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678014 (E_RNA) where: Base-Base interactions energy: -250.482 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.473 local terms energy: -94.723743 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -17.926 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: 4 ===================================== Write number: 786 Temperature: 0.777778 Total energy: -338.904145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.904145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.955496 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -90.802 Base-Backbone interact. energy: -1.389 local terms energy: -97.663214 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 786 Temperature: 0.822222 Total energy: -313.485472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.965704 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.652 local terms energy: -80.522845 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 786 Temperature: 0.866667 Total energy: -318.944709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.944709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.244215 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -87.320 Base-Backbone interact. energy: -0.212 local terms energy: -91.007947 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -17.716 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: 5 ===================================== Write number: 786 Temperature: 0.911111 Total energy: -286.910701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.910701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.498955 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -86.967 Base-Backbone interact. energy: 0.213 local terms energy: -85.062188 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 9.588 (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: 6 ===================================== Write number: 786 Temperature: 0.955556 Total energy: -317.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700570 (E_RNA) where: Base-Base interactions energy: -228.070 where: short stacking energy: -86.704 Base-Backbone interact. energy: 0.596 local terms energy: -90.225830 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -15.935 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: 10, replica: 7 ===================================== Write number: 786 Temperature: 1.000000 Total energy: -248.137298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.377767 (E_RNA) where: Base-Base interactions energy: -175.310 where: short stacking energy: -74.745 Base-Backbone interact. energy: -1.031 local terms energy: -76.037462 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 4.240 (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: 1 ===================================== Write number: 787 Temperature: 0.600000 Total energy: -373.422924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.422924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472469 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -105.630 Base-Backbone interact. energy: -1.079 local terms energy: -105.785746 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.387 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: 787 Temperature: 0.644444 Total energy: -389.923195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991824 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.001 local terms energy: -109.592933 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -31.389 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: 787 Temperature: 0.688889 Total energy: -354.854943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.854943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705703 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.412 local terms energy: -112.755007 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -32.614 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: 4, replica: 4 ===================================== Write number: 787 Temperature: 0.733333 Total energy: -337.025606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.025606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.291884 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -92.029 Base-Backbone interact. energy: 1.647 local terms energy: -99.977613 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 787 Temperature: 0.777778 Total energy: -340.020775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.020775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.196635 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.339 local terms energy: -94.554373 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -17.448 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: 9 ===================================== Write number: 787 Temperature: 0.822222 Total energy: -325.217111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.217111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.230825 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.516 local terms energy: -93.945354 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -14.852 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: 7, replica: 3 ===================================== Write number: 787 Temperature: 0.866667 Total energy: -319.380524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.380524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890136 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -89.102 Base-Backbone interact. energy: 1.802 local terms energy: -94.548700 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 787 Temperature: 0.911111 Total energy: -308.862516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.862516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.244547 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -83.744 Base-Backbone interact. energy: 0.149 local terms energy: -82.244626 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -13.869 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: 5 ===================================== Write number: 787 Temperature: 0.955556 Total energy: -273.854583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.854583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.773536 (E_RNA) where: Base-Base interactions energy: -198.154 where: short stacking energy: -80.224 Base-Backbone interact. energy: 0.149 local terms energy: -85.767869 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 9.919 (S_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: 787 Temperature: 1.000000 Total energy: -244.586454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.586454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.719206 (E_RNA) where: Base-Base interactions energy: -172.124 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.064 local terms energy: -76.800070 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 4.133 (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: 8 ===================================== Write number: 788 Temperature: 0.600000 Total energy: -391.664637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.664637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.728372 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.000 local terms energy: -114.562059 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -31.606 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: 788 Temperature: 0.644444 Total energy: -370.921049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.921049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.052276 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.720 local terms energy: -105.710016 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.525 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: 10 ===================================== Write number: 788 Temperature: 0.688889 Total energy: -355.902141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.902141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.310852 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.156 local terms energy: -114.663274 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 7.409 (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: 4 ===================================== Write number: 788 Temperature: 0.733333 Total energy: -339.079367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.079367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.108679 (E_RNA) where: Base-Base interactions energy: -248.042 where: short stacking energy: -90.981 Base-Backbone interact. energy: -1.107 local terms energy: -90.305374 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 788 Temperature: 0.777778 Total energy: -336.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.574596 (E_RNA) where: Base-Base interactions energy: -247.951 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.904 local terms energy: -87.720093 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -16.796 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: 6, replica: 9 ===================================== Write number: 788 Temperature: 0.822222 Total energy: -328.260093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.340344 (E_RNA) where: Base-Base interactions energy: -235.729 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.124 local terms energy: -92.487278 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -16.575 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: 6 ===================================== Write number: 788 Temperature: 0.866667 Total energy: -317.930983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.930983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.063862 (E_RNA) where: Base-Base interactions energy: -238.977 where: short stacking energy: -89.724 Base-Backbone interact. energy: 1.476 local terms energy: -80.562651 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -12.515 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: 3 ===================================== Write number: 788 Temperature: 0.911111 Total energy: -315.162324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.162324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.166824 (E_RNA) where: Base-Base interactions energy: -231.576 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.241 local terms energy: -86.324626 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 788 Temperature: 0.955556 Total energy: -272.756385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.756385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.359026 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.984 local terms energy: -88.564226 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 10.603 (S_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: 788 Temperature: 1.000000 Total energy: -250.372117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.372117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.145486 (E_RNA) where: Base-Base interactions energy: -174.513 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.238 local terms energy: -82.509015 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 789 Temperature: 0.600000 Total energy: -379.583490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.583490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.599412 (E_RNA) where: Base-Base interactions energy: -268.554 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.041 local terms energy: -111.004229 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -30.074 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: 1 ===================================== Write number: 789 Temperature: 0.644444 Total energy: -376.562650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.562650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.624769 (E_RNA) where: Base-Base interactions energy: -264.022 where: short stacking energy: -100.735 Base-Backbone interact. energy: -1.389 local terms energy: -111.214456 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -26.354 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: 789 Temperature: 0.688889 Total energy: -356.010687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.010687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.274174 (E_RNA) where: Base-Base interactions energy: -250.071 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.002 local terms energy: -113.200816 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -32.208 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: 4, replica: 2 ===================================== Write number: 789 Temperature: 0.733333 Total energy: -344.012976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.012976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184545 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.296 local terms energy: -92.611756 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -16.614 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: 4 ===================================== Write number: 789 Temperature: 0.777778 Total energy: -337.664504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.664504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.664504 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.421 local terms energy: -102.387045 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 789 Temperature: 0.822222 Total energy: -320.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.188922 (E_RNA) where: Base-Base interactions energy: -242.535 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.210 local terms energy: -77.443215 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -15.720 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: 9 ===================================== Write number: 789 Temperature: 0.866667 Total energy: -316.822501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.822501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.003011 (E_RNA) where: Base-Base interactions energy: -230.920 where: short stacking energy: -85.477 Base-Backbone interact. energy: 1.632 local terms energy: -88.309812 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 789 Temperature: 0.911111 Total energy: -311.481177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.481177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.234485 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -93.077 Base-Backbone interact. energy: 0.222 local terms energy: -80.139347 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 789 Temperature: 0.955556 Total energy: -272.643884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.643884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.755042 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.476 local terms energy: -85.160568 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 9.111 (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: 7 ===================================== Write number: 789 Temperature: 1.000000 Total energy: -255.329383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.329383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.234535 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -83.491 Base-Backbone interact. energy: 0.249 local terms energy: -78.797442 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 4.905 (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: 1 ===================================== Write number: 790 Temperature: 0.600000 Total energy: -374.601558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.601558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.635458 (E_RNA) where: Base-Base interactions energy: -264.618 where: short stacking energy: -100.740 Base-Backbone interact. energy: 0.363 local terms energy: -110.380243 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -28.357 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: 8 ===================================== Write number: 790 Temperature: 0.644444 Total energy: -379.748372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911441 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -117.497 Base-Backbone interact. energy: -0.003 local terms energy: -108.290111 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -30.835 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: 790 Temperature: 0.688889 Total energy: -344.700025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.776908 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -99.139 Base-Backbone interact. energy: -1.192 local terms energy: -88.522989 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -17.240 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: 10 ===================================== Write number: 790 Temperature: 0.733333 Total energy: -354.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.292057 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -104.339 Base-Backbone interact. energy: -0.001 local terms energy: -118.265189 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 6.763 (S_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: 790 Temperature: 0.777778 Total energy: -335.562322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.562322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.615631 (E_RNA) where: Base-Base interactions energy: -238.699 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.881 local terms energy: -96.341655 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 790 Temperature: 0.822222 Total energy: -317.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219801 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.311 local terms energy: -82.864729 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -15.000 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: 7, replica: 9 ===================================== Write number: 790 Temperature: 0.866667 Total energy: -328.227348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.227348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263272 (E_RNA) where: Base-Base interactions energy: -238.307 where: short stacking energy: -90.601 Base-Backbone interact. energy: -1.410 local terms energy: -88.657148 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 790 Temperature: 0.911111 Total energy: -312.740441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.740441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.458638 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -87.837 Base-Backbone interact. energy: -0.619 local terms energy: -83.883063 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 790 Temperature: 0.955556 Total energy: -280.102743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.102743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.099325 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -87.010 Base-Backbone interact. energy: -0.166 local terms energy: -91.805669 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 8.997 (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: 7 ===================================== Write number: 790 Temperature: 1.000000 Total energy: -255.034327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.034327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.375950 (E_RNA) where: Base-Base interactions energy: -174.047 where: short stacking energy: -65.754 Base-Backbone interact. energy: 0.677 local terms energy: -85.005725 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 3.342 (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: 791 Temperature: 0.600000 Total energy: -376.839762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.839762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.964429 (E_RNA) where: Base-Base interactions energy: -262.681 where: short stacking energy: -102.583 Base-Backbone interact. energy: -0.460 local terms energy: -113.823619 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -25.359 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: 8 ===================================== Write number: 791 Temperature: 0.644444 Total energy: -387.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.639255 (E_RNA) where: Base-Base interactions energy: -273.821 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.001 local terms energy: -113.817351 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -31.049 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: 2 ===================================== Write number: 791 Temperature: 0.688889 Total energy: -345.136369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.136369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.347712 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.444 local terms energy: -84.856737 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -15.646 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: 10 ===================================== Write number: 791 Temperature: 0.733333 Total energy: -356.233965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.155543 (E_RNA) where: Base-Base interactions energy: -246.484 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.122 local terms energy: -116.493951 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 791 Temperature: 0.777778 Total energy: -342.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123130 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -92.174 Base-Backbone interact. energy: -1.525 local terms energy: -99.905803 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -21.510 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: 9 ===================================== Write number: 791 Temperature: 0.822222 Total energy: -321.786899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.866429 (E_RNA) where: Base-Base interactions energy: -233.082 where: short stacking energy: -87.488 Base-Backbone interact. energy: -0.489 local terms energy: -89.828787 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 791 Temperature: 0.866667 Total energy: -319.492926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.492926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.888244 (E_RNA) where: Base-Base interactions energy: -237.119 where: short stacking energy: -97.609 Base-Backbone interact. energy: -0.425 local terms energy: -82.344810 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.577 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: 8, replica: 3 ===================================== Write number: 791 Temperature: 0.911111 Total energy: -305.965618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.965618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.557957 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -92.468 Base-Backbone interact. energy: 0.671 local terms energy: -77.869940 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.592 (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: 5 ===================================== Write number: 791 Temperature: 0.955556 Total energy: -284.110723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.110723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.871077 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.256 local terms energy: -95.412521 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 8.760 (S_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: 791 Temperature: 1.000000 Total energy: -250.282314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.282314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.338334 (E_RNA) where: Base-Base interactions energy: -169.280 where: short stacking energy: -66.409 Base-Backbone interact. energy: 0.701 local terms energy: -84.759101 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 3.056 (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: 8 ===================================== Write number: 792 Temperature: 0.600000 Total energy: -393.482630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.482630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737344 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.279 local terms energy: -116.783219 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -32.112 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: 2, replica: 1 ===================================== Write number: 792 Temperature: 0.644444 Total energy: -375.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743756 (E_RNA) where: Base-Base interactions energy: -269.028 where: short stacking energy: -103.898 Base-Backbone interact. energy: -1.190 local terms energy: -105.526418 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -26.624 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: 792 Temperature: 0.688889 Total energy: -348.995745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.995745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042102 (E_RNA) where: Base-Base interactions energy: -247.599 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.157 local terms energy: -108.285889 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 7.046 (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: 792 Temperature: 0.733333 Total energy: -339.683372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.683372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.722333 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -94.196 Base-Backbone interact. energy: 1.396 local terms energy: -92.007227 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -15.142 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: 792 Temperature: 0.777778 Total energy: -332.984548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.984548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103758 (E_RNA) where: Base-Base interactions energy: -244.740 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.377 local terms energy: -91.022238 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 792 Temperature: 0.822222 Total energy: -330.427292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.488891 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -88.192 Base-Backbone interact. energy: -1.772 local terms energy: -88.060559 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 792 Temperature: 0.866667 Total energy: -320.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.143552 (E_RNA) where: Base-Base interactions energy: -241.658 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.533 local terms energy: -80.040671 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 792 Temperature: 0.911111 Total energy: -300.327304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.327304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.519885 (E_RNA) where: Base-Base interactions energy: -214.075 where: short stacking energy: -84.079 Base-Backbone interact. energy: 0.702 local terms energy: -87.147009 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -12.620 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: 5 ===================================== Write number: 792 Temperature: 0.955556 Total energy: -279.666322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.666322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.847702 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -77.405 Base-Backbone interact. energy: -1.206 local terms energy: -89.588254 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -20.840 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: 7 ===================================== Write number: 792 Temperature: 1.000000 Total energy: -260.000355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.000355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.231475 (E_RNA) where: Base-Base interactions energy: -178.578 where: short stacking energy: -68.303 Base-Backbone interact. energy: -0.492 local terms energy: -85.855591 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 793 Temperature: 0.600000 Total energy: -395.458972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.520417 (E_RNA) where: Base-Base interactions energy: -277.752 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.123 local terms energy: -117.645439 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -31.309 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: 10 ===================================== Write number: 793 Temperature: 0.644444 Total energy: -352.623269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768074 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.043 local terms energy: -113.345372 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 7.145 (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: 1 ===================================== Write number: 793 Temperature: 0.688889 Total energy: -365.788431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.788431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812381 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.945 local terms energy: -103.054178 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -26.868 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: 9 ===================================== Write number: 793 Temperature: 0.733333 Total energy: -336.469858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.644750 (E_RNA) where: Base-Base interactions energy: -240.265 where: short stacking energy: -98.153 Base-Backbone interact. energy: -0.646 local terms energy: -98.002670 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 793 Temperature: 0.777778 Total energy: -339.174634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.174634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.241163 (E_RNA) where: Base-Base interactions energy: -242.399 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.353 local terms energy: -96.693861 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.067 (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: 4 ===================================== Write number: 793 Temperature: 0.822222 Total energy: -333.050473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.050473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.192930 (E_RNA) where: Base-Base interactions energy: -230.617 where: short stacking energy: -87.375 Base-Backbone interact. energy: -1.914 local terms energy: -101.139445 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 793 Temperature: 0.866667 Total energy: -314.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.377097 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.444 local terms energy: -92.345853 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 793 Temperature: 0.911111 Total energy: -295.240780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.240780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.927915 (E_RNA) where: Base-Base interactions energy: -209.068 where: short stacking energy: -85.021 Base-Backbone interact. energy: 0.298 local terms energy: -98.157489 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 11.687 (S_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: 793 Temperature: 0.955556 Total energy: -294.081651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.081651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.179375 (E_RNA) where: Base-Base interactions energy: -209.481 where: short stacking energy: -77.794 Base-Backbone interact. energy: 1.346 local terms energy: -86.043728 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -13.217 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: 7 ===================================== Write number: 793 Temperature: 1.000000 Total energy: -255.221567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.221567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.683299 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.638 local terms energy: -83.704832 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 794 Temperature: 0.600000 Total energy: -388.956368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.956368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.088776 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.001 local terms energy: -116.980365 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.314 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: 10 ===================================== Write number: 794 Temperature: 0.644444 Total energy: -354.082453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.082453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.223918 (E_RNA) where: Base-Base interactions energy: -247.669 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.575 local terms energy: -112.979761 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -30.783 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: 3, replica: 1 ===================================== Write number: 794 Temperature: 0.688889 Total energy: -369.217400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.217400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.336562 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.918 local terms energy: -105.540406 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -25.041 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: 794 Temperature: 0.733333 Total energy: -336.437020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.437020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.660147 (E_RNA) where: Base-Base interactions energy: -242.662 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.270 local terms energy: -95.921565 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 794 Temperature: 0.777778 Total energy: -335.372417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.372417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514569 (E_RNA) where: Base-Base interactions energy: -237.603 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.507 local terms energy: -98.366762 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 794 Temperature: 0.822222 Total energy: -319.754026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.754026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.790467 (E_RNA) where: Base-Base interactions energy: -231.550 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.502 local terms energy: -88.499979 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 794 Temperature: 0.866667 Total energy: -319.333141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915350 (E_RNA) where: Base-Base interactions energy: -235.040 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.839 local terms energy: -85.968349 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 794 Temperature: 0.911111 Total energy: -301.275260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.275260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.710515 (E_RNA) where: Base-Base interactions energy: -217.816 where: short stacking energy: -86.080 Base-Backbone interact. energy: -1.083 local terms energy: -95.810921 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 13.435 (S_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: 794 Temperature: 0.955556 Total energy: -302.854193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.854193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.982365 (E_RNA) where: Base-Base interactions energy: -230.932 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.804 local terms energy: -71.246112 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -14.855 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: 7 ===================================== Write number: 794 Temperature: 1.000000 Total energy: -244.940685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.940685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.492817 (E_RNA) where: Base-Base interactions energy: -177.018 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.865 local terms energy: -71.245732 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 795 Temperature: 0.600000 Total energy: -391.630052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.630052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.635438 (E_RNA) where: Base-Base interactions energy: -277.673 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.697 local terms energy: -113.264958 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -32.832 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: 1 ===================================== Write number: 795 Temperature: 0.644444 Total energy: -370.645905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.645905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.671970 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.981 local terms energy: -105.502100 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -25.272 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: 10 ===================================== Write number: 795 Temperature: 0.688889 Total energy: -358.992750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.070171 (E_RNA) where: Base-Base interactions energy: -254.263 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.530 local terms energy: -111.276591 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 7.077 (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: 4 ===================================== Write number: 795 Temperature: 0.733333 Total energy: -336.317816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.317816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.489569 (E_RNA) where: Base-Base interactions energy: -237.469 where: short stacking energy: -88.083 Base-Backbone interact. energy: -0.209 local terms energy: -99.038241 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.172 (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: 9 ===================================== Write number: 795 Temperature: 0.777778 Total energy: -319.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.041159 (E_RNA) where: Base-Base interactions energy: -230.132 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.627 local terms energy: -89.663567 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 795 Temperature: 0.822222 Total energy: -323.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779304 (E_RNA) where: Base-Base interactions energy: -237.125 where: short stacking energy: -91.107 Base-Backbone interact. energy: 0.198 local terms energy: -89.603040 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 795 Temperature: 0.866667 Total energy: -320.575993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.575993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.737773 (E_RNA) where: Base-Base interactions energy: -229.029 where: short stacking energy: -89.747 Base-Backbone interact. energy: -1.349 local terms energy: -90.359319 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.972 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: 795 Temperature: 0.911111 Total energy: -309.764493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.764493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.831045 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.198 local terms energy: -81.501160 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -14.048 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: 5 ===================================== Write number: 795 Temperature: 0.955556 Total energy: -287.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.926114 (E_RNA) where: Base-Base interactions energy: -208.949 where: short stacking energy: -81.832 Base-Backbone interact. energy: 2.855 local terms energy: -93.831426 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 12.735 (S_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: 795 Temperature: 1.000000 Total energy: -241.924352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.924352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.158093 (E_RNA) where: Base-Base interactions energy: -168.799 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.300 local terms energy: -77.527523 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 796 Temperature: 0.600000 Total energy: -391.788874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.820451 (E_RNA) where: Base-Base interactions energy: -275.023 where: short stacking energy: -118.546 Base-Backbone interact. energy: -0.001 local terms energy: -116.796518 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -32.377 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: 1 ===================================== Write number: 796 Temperature: 0.644444 Total energy: -374.179829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.179829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260469 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -98.518 Base-Backbone interact. energy: -0.641 local terms energy: -108.216632 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -27.220 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: 10 ===================================== Write number: 796 Temperature: 0.688889 Total energy: -361.657928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.048731 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.042 local terms energy: -117.718120 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 7.391 (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: 4 ===================================== Write number: 796 Temperature: 0.733333 Total energy: -339.833923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.833923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848219 (E_RNA) where: Base-Base interactions energy: -244.827 where: short stacking energy: -90.896 Base-Backbone interact. energy: 0.989 local terms energy: -96.550756 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.014 (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: 3 ===================================== Write number: 796 Temperature: 0.777778 Total energy: -333.372405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.372405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998614 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.660 local terms energy: -86.818653 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 796 Temperature: 0.822222 Total energy: -334.487614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.487614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.640288 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.304 local terms energy: -97.004228 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 796 Temperature: 0.866667 Total energy: -308.879700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.879700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.073977 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -87.808 Base-Backbone interact. energy: 0.232 local terms energy: -85.879127 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -15.291 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: 2 ===================================== Write number: 796 Temperature: 0.911111 Total energy: -315.970741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.970741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.106493 (E_RNA) where: Base-Base interactions energy: -229.511 where: short stacking energy: -84.564 Base-Backbone interact. energy: -0.607 local terms energy: -85.988875 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -14.357 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: 796 Temperature: 0.955556 Total energy: -292.957057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.957057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.808748 (E_RNA) where: Base-Base interactions energy: -213.335 where: short stacking energy: -82.155 Base-Backbone interact. energy: -0.045 local terms energy: -90.428459 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 10.852 (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: 7 ===================================== Write number: 796 Temperature: 1.000000 Total energy: -233.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.150555 (E_RNA) where: Base-Base interactions energy: -159.074 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.583 local terms energy: -80.493709 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 6.205 (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: 8 ===================================== Write number: 797 Temperature: 0.600000 Total energy: -383.519098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.653618 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.238 local terms energy: -113.421789 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 797 Temperature: 0.644444 Total energy: -375.481936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.481936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602052 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -101.973 Base-Backbone interact. energy: -0.923 local terms energy: -109.910284 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -25.205 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: 797 Temperature: 0.688889 Total energy: -353.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.883100 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.696 local terms energy: -109.970046 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -30.166 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: 4, replica: 3 ===================================== Write number: 797 Temperature: 0.733333 Total energy: -335.968359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.968359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.437150 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.988 local terms energy: -91.373018 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.469 (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: 4 ===================================== Write number: 797 Temperature: 0.777778 Total energy: -328.109774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.109774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.109774 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -87.716 Base-Backbone interact. energy: -1.794 local terms energy: -88.175584 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 797 Temperature: 0.822222 Total energy: -329.834954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.853712 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.886 local terms energy: -93.881465 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 797 Temperature: 0.866667 Total energy: -308.208830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.208830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.506306 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -85.222 Base-Backbone interact. energy: -0.078 local terms energy: -82.538688 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -17.217 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: 2 ===================================== Write number: 797 Temperature: 0.911111 Total energy: -324.502445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.502445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599386 (E_RNA) where: Base-Base interactions energy: -231.675 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.434 local terms energy: -92.491017 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -15.581 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: 5 ===================================== Write number: 797 Temperature: 0.955556 Total energy: -289.897673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.897673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.147251 (E_RNA) where: Base-Base interactions energy: -207.751 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.708 local terms energy: -94.688267 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 13.250 (S_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: 797 Temperature: 1.000000 Total energy: -232.099659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.099659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.456685 (E_RNA) where: Base-Base interactions energy: -160.788 where: short stacking energy: -51.995 Base-Backbone interact. energy: -0.763 local terms energy: -73.905818 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 3.357 (S_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: 798 Temperature: 0.600000 Total energy: -384.888227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.888227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.110509 (E_RNA) where: Base-Base interactions energy: -270.459 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.003 local terms energy: -114.648350 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -29.772 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: 2, replica: 1 ===================================== Write number: 798 Temperature: 0.644444 Total energy: -369.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.155686 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -102.293 Base-Backbone interact. energy: -0.654 local terms energy: -107.955709 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -28.738 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: 10 ===================================== Write number: 798 Temperature: 0.688889 Total energy: -352.110331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.110331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.973072 (E_RNA) where: Base-Base interactions energy: -250.667 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.003 local terms energy: -108.302880 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 6.863 (S_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: 798 Temperature: 0.733333 Total energy: -330.869139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.869139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.446702 (E_RNA) where: Base-Base interactions energy: -240.388 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.444 local terms energy: -91.701243 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 798 Temperature: 0.777778 Total energy: -338.851228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.857578 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.434 local terms energy: -94.680617 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 798 Temperature: 0.822222 Total energy: -320.717639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.780346 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -81.104 Base-Backbone interact. energy: 0.315 local terms energy: -95.575796 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 798 Temperature: 0.866667 Total energy: -338.489060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.489060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.509427 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.739 local terms energy: -92.387701 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -16.001 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: 8, replica: 6 ===================================== Write number: 798 Temperature: 0.911111 Total energy: -313.591482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.591482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.660764 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.256 local terms energy: -80.800442 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -14.823 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: 9, replica: 5 ===================================== Write number: 798 Temperature: 0.955556 Total energy: -296.062951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.062951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.812880 (E_RNA) where: Base-Base interactions energy: -212.898 where: short stacking energy: -85.042 Base-Backbone interact. energy: 3.308 local terms energy: -97.222379 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 10.750 (S_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: 798 Temperature: 1.000000 Total energy: -227.610001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.557552 (E_RNA) where: Base-Base interactions energy: -150.922 where: short stacking energy: -58.791 Base-Backbone interact. energy: -0.460 local terms energy: -79.174973 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 2.948 (S_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: 799 Temperature: 0.600000 Total energy: -399.168448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.177761 (E_RNA) where: Base-Base interactions energy: -278.100 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.449 local terms energy: -120.630906 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 799 Temperature: 0.644444 Total energy: -375.244210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.244210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.301706 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.512 local terms energy: -113.910874 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -26.856 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: 10 ===================================== Write number: 799 Temperature: 0.688889 Total energy: -349.236540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.236540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671069 (E_RNA) where: Base-Base interactions energy: -246.920 where: short stacking energy: -108.441 Base-Backbone interact. energy: -1.204 local terms energy: -107.546724 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 6.435 (S_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: 799 Temperature: 0.733333 Total energy: -334.310017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.310017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339064 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.284 local terms energy: -97.179465 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 799 Temperature: 0.777778 Total energy: -327.994689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.994689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.732236 (E_RNA) where: Base-Base interactions energy: -243.149 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.536 local terms energy: -87.911313 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 799 Temperature: 0.822222 Total energy: -341.113370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253174 (E_RNA) where: Base-Base interactions energy: -251.435 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.909 local terms energy: -88.908733 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -17.375 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: 4 ===================================== Write number: 799 Temperature: 0.866667 Total energy: -314.869576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.869576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.913241 (E_RNA) where: Base-Base interactions energy: -224.491 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.994 local terms energy: -89.707089 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.044 (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: 799 Temperature: 0.911111 Total energy: -306.030962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.030962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264160 (E_RNA) where: Base-Base interactions energy: -228.267 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.248 local terms energy: -77.752786 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 799 Temperature: 0.955556 Total energy: -296.642476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.642476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.923644 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -79.814 Base-Backbone interact. energy: -1.415 local terms energy: -93.170085 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 14.281 (S_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: 799 Temperature: 1.000000 Total energy: -257.329089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.329089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.335271 (E_RNA) where: Base-Base interactions energy: -172.635 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.778 local terms energy: -86.921670 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 3.006 (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: 8 ===================================== Write number: 800 Temperature: 0.600000 Total energy: -391.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.768070 (E_RNA) where: Base-Base interactions energy: -275.731 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.001 local terms energy: -116.426265 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 800 Temperature: 0.644444 Total energy: -367.865534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.006409 (E_RNA) where: Base-Base interactions energy: -261.931 where: short stacking energy: -105.870 Base-Backbone interact. energy: -1.177 local terms energy: -104.898489 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -25.474 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: 10 ===================================== Write number: 800 Temperature: 0.688889 Total energy: -351.334021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.334021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.567835 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.313 local terms energy: -110.322835 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 7.234 (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: 9 ===================================== Write number: 800 Temperature: 0.733333 Total energy: -343.262982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.282538 (E_RNA) where: Base-Base interactions energy: -245.421 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.878 local terms energy: -98.137164 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 800 Temperature: 0.777778 Total energy: -340.726627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.726627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898948 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -97.348 Base-Backbone interact. energy: 0.001 local terms energy: -88.337716 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 800 Temperature: 0.822222 Total energy: -326.126107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.126107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596708 (E_RNA) where: Base-Base interactions energy: -243.109 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.652 local terms energy: -83.752201 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 800 Temperature: 0.866667 Total energy: -312.990846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.990846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.132628 (E_RNA) where: Base-Base interactions energy: -230.591 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.521 local terms energy: -82.021025 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -16.314 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: 4 ===================================== Write number: 800 Temperature: 0.911111 Total energy: -307.787372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.787372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.136477 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -80.103 Base-Backbone interact. energy: 3.695 local terms energy: -88.601399 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 800 Temperature: 0.955556 Total energy: -295.605495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.605495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.523218 (E_RNA) where: Base-Base interactions energy: -217.032 where: short stacking energy: -88.961 Base-Backbone interact. energy: 1.811 local terms energy: -95.302084 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 14.918 (S_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: 800 Temperature: 1.000000 Total energy: -252.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.487304 (E_RNA) where: Base-Base interactions energy: -182.129 where: short stacking energy: -76.630 Base-Backbone interact. energy: -1.728 local terms energy: -71.630123 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 3.465 (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: 8 ===================================== Write number: 801 Temperature: 0.600000 Total energy: -384.293397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.293397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428240 (E_RNA) where: Base-Base interactions energy: -268.165 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.001 local terms energy: -116.727777 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 801 Temperature: 0.644444 Total energy: -367.596882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.596882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667042 (E_RNA) where: Base-Base interactions energy: -261.215 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.453 local terms energy: -105.999327 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -25.967 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: 10 ===================================== Write number: 801 Temperature: 0.688889 Total energy: -351.632931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.632931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.158622 (E_RNA) where: Base-Base interactions energy: -248.430 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.000 local terms energy: -110.727974 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -30.201 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: 4, replica: 9 ===================================== Write number: 801 Temperature: 0.733333 Total energy: -346.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297475 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.585 local terms energy: -93.838774 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 801 Temperature: 0.777778 Total energy: -337.246848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.246848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.246848 (E_RNA) where: Base-Base interactions energy: -247.672 where: short stacking energy: -94.390 Base-Backbone interact. energy: -1.277 local terms energy: -88.297889 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -16.471 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: 6 ===================================== Write number: 801 Temperature: 0.822222 Total energy: -320.044108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.044108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.483589 (E_RNA) where: Base-Base interactions energy: -232.166 where: short stacking energy: -88.447 Base-Backbone interact. energy: -0.127 local terms energy: -88.190013 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -13.996 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: 7, replica: 3 ===================================== Write number: 801 Temperature: 0.866667 Total energy: -322.313104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.313104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.803971 (E_RNA) where: Base-Base interactions energy: -240.060 where: short stacking energy: -91.710 Base-Backbone interact. energy: -1.143 local terms energy: -82.356413 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 801 Temperature: 0.911111 Total energy: -295.226605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.226605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.815034 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.602 local terms energy: -92.633622 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 14.588 (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: 4 ===================================== Write number: 801 Temperature: 0.955556 Total energy: -310.706837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.706837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.142796 (E_RNA) where: Base-Base interactions energy: -218.195 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.920 local terms energy: -92.289242 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 801 Temperature: 1.000000 Total energy: -256.727742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.727742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.767900 (E_RNA) where: Base-Base interactions energy: -176.278 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.499 local terms energy: -82.991058 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 3.040 (S_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: 802 Temperature: 0.600000 Total energy: -380.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.813522 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.001 local terms energy: -117.716529 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -31.089 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: 802 Temperature: 0.644444 Total energy: -365.831430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.831430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831430 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -105.174 Base-Backbone interact. energy: -0.612 local terms energy: -106.245352 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -24.844 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: 802 Temperature: 0.688889 Total energy: -355.805564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.805564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505672 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.000 local terms energy: -112.384471 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 6.700 (S_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: 802 Temperature: 0.733333 Total energy: -337.540026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.595554 (E_RNA) where: Base-Base interactions energy: -245.842 where: short stacking energy: -99.559 Base-Backbone interact. energy: -0.771 local terms energy: -92.543592 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 802 Temperature: 0.777778 Total energy: -334.567605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.567605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.586918 (E_RNA) where: Base-Base interactions energy: -242.330 where: short stacking energy: -93.390 Base-Backbone interact. energy: 0.371 local terms energy: -93.404544 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 802 Temperature: 0.822222 Total energy: -331.812313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.812313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881691 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -84.932 Base-Backbone interact. energy: -0.319 local terms energy: -91.663379 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 802 Temperature: 0.866667 Total energy: -328.601018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.601018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201323 (E_RNA) where: Base-Base interactions energy: -242.847 where: short stacking energy: -95.157 Base-Backbone interact. energy: 1.068 local terms energy: -89.187733 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 802 Temperature: 0.911111 Total energy: -297.778364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.778364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.725613 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -92.095 Base-Backbone interact. energy: -1.228 local terms energy: -87.294230 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 12.947 (S_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: 802 Temperature: 0.955556 Total energy: -312.303338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.303338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710841 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.896 local terms energy: -92.594408 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 802 Temperature: 1.000000 Total energy: -257.284592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.284592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.658604 (E_RNA) where: Base-Base interactions energy: -175.900 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.241 local terms energy: -84.517551 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 3.374 (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: 8 ===================================== Write number: 803 Temperature: 0.600000 Total energy: -383.552860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.552860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.652279 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.003 local terms energy: -115.055427 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 803 Temperature: 0.644444 Total energy: -367.011010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.011010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.080184 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.084 local terms energy: -104.479962 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -27.265 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: 803 Temperature: 0.688889 Total energy: -351.882479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.882479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.029045 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.042 local terms energy: -105.910037 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -27.358 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: 4, replica: 9 ===================================== Write number: 803 Temperature: 0.733333 Total energy: -337.031869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.031869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.102842 (E_RNA) where: Base-Base interactions energy: -235.314 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.805 local terms energy: -101.500526 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 803 Temperature: 0.777778 Total energy: -324.184907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.184907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.373607 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.032 local terms energy: -88.993715 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 803 Temperature: 0.822222 Total energy: -332.371596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.371596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.934641 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -96.491 Base-Backbone interact. energy: 0.518 local terms energy: -89.530946 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 803 Temperature: 0.866667 Total energy: -323.723426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.723426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.985938 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -85.369 Base-Backbone interact. energy: -0.416 local terms energy: -86.576289 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 803 Temperature: 0.911111 Total energy: -297.282110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.282110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.689008 (E_RNA) where: Base-Base interactions energy: -212.481 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.503 local terms energy: -95.705781 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 11.407 (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: 4 ===================================== Write number: 803 Temperature: 0.955556 Total energy: -302.709828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.709828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.944559 (E_RNA) where: Base-Base interactions energy: -221.612 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.734 local terms energy: -80.715626 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 803 Temperature: 1.000000 Total energy: -239.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.785359 (E_RNA) where: Base-Base interactions energy: -167.363 where: short stacking energy: -69.880 Base-Backbone interact. energy: -1.554 local terms energy: -76.868671 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 6.501 (S_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: 804 Temperature: 0.600000 Total energy: -389.711699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.711699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.713587 (E_RNA) where: Base-Base interactions energy: -276.612 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.001 local terms energy: -113.100440 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -31.067 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: 804 Temperature: 0.644444 Total energy: -377.522230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.522230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.527640 (E_RNA) where: Base-Base interactions energy: -269.991 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.347 local terms energy: -107.189331 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -26.187 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: 804 Temperature: 0.688889 Total energy: -337.881530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.881530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.228995 (E_RNA) where: Base-Base interactions energy: -239.945 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.397 local terms energy: -97.887351 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -16.611 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: 10 ===================================== Write number: 804 Temperature: 0.733333 Total energy: -349.911218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.911218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125415 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.002 local terms energy: -107.579807 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 7.214 (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: 804 Temperature: 0.777778 Total energy: -319.440929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.440929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.251317 (E_RNA) where: Base-Base interactions energy: -240.326 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.416 local terms energy: -80.935822 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 804 Temperature: 0.822222 Total energy: -330.289351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.289351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.472312 (E_RNA) where: Base-Base interactions energy: -239.298 where: short stacking energy: -94.146 Base-Backbone interact. energy: -0.039 local terms energy: -93.858233 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 804 Temperature: 0.866667 Total energy: -324.309346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.309346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576563 (E_RNA) where: Base-Base interactions energy: -240.599 where: short stacking energy: -91.820 Base-Backbone interact. energy: 1.148 local terms energy: -85.895223 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 804 Temperature: 0.911111 Total energy: -305.375267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.375267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279749 (E_RNA) where: Base-Base interactions energy: -227.985 where: short stacking energy: -94.174 Base-Backbone interact. energy: -1.085 local terms energy: -88.209624 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 11.904 (S_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: 804 Temperature: 0.955556 Total energy: -266.235910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.235910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.517348 (E_RNA) where: Base-Base interactions energy: -184.677 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.697 local terms energy: -85.143258 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 804 Temperature: 1.000000 Total energy: -317.744069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.744069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.755992 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.469 local terms energy: -92.680460 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 805 Temperature: 0.600000 Total energy: -392.374828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513976 (E_RNA) where: Base-Base interactions energy: -276.561 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.001 local terms energy: -115.952157 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -30.412 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: 1 ===================================== Write number: 805 Temperature: 0.644444 Total energy: -372.687162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.687162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.706202 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -104.902 Base-Backbone interact. energy: 0.566 local terms energy: -110.503780 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -28.004 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: 805 Temperature: 0.688889 Total energy: -341.195798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.195798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.266357 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.107 local terms energy: -102.358347 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 805 Temperature: 0.733333 Total energy: -349.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.867623 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.244 local terms energy: -110.009377 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 7.324 (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: 3 ===================================== Write number: 805 Temperature: 0.777778 Total energy: -330.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762829 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.460 local terms energy: -88.712121 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 805 Temperature: 0.822222 Total energy: -324.712935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.899102 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -92.908 Base-Backbone interact. energy: 0.183 local terms energy: -85.485976 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 805 Temperature: 0.866667 Total energy: -327.049690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.049690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.088972 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.699 local terms energy: -91.546992 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.039 (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: 5 ===================================== Write number: 805 Temperature: 0.911111 Total energy: -293.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.473674 (E_RNA) where: Base-Base interactions energy: -210.223 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.590 local terms energy: -95.660668 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 12.700 (S_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: 805 Temperature: 0.955556 Total energy: -261.700415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.700415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.128079 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.077 local terms energy: -81.093274 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 3.428 (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: 805 Temperature: 1.000000 Total energy: -314.877535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.877535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.890295 (E_RNA) where: Base-Base interactions energy: -231.542 where: short stacking energy: -84.168 Base-Backbone interact. energy: 0.033 local terms energy: -84.303348 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 806 Temperature: 0.600000 Total energy: -387.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.906915 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.042 local terms energy: -113.016703 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -29.657 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: 1 ===================================== Write number: 806 Temperature: 0.644444 Total energy: -371.787587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792437 (E_RNA) where: Base-Base interactions energy: -256.049 where: short stacking energy: -100.283 Base-Backbone interact. energy: -1.038 local terms energy: -114.705440 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -26.235 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: 10 ===================================== Write number: 806 Temperature: 0.688889 Total energy: -353.245776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.245776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.925463 (E_RNA) where: Base-Base interactions energy: -253.280 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.001 local terms energy: -106.644469 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -29.705 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: 4, replica: 9 ===================================== Write number: 806 Temperature: 0.733333 Total energy: -339.083659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.083659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.285416 (E_RNA) where: Base-Base interactions energy: -237.043 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.419 local terms energy: -102.076913 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 806 Temperature: 0.777778 Total energy: -334.942615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.942615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.035661 (E_RNA) where: Base-Base interactions energy: -246.855 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.196 local terms energy: -89.823175 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 806 Temperature: 0.822222 Total energy: -323.138104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.138104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.575857 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -92.729 Base-Backbone interact. energy: -1.352 local terms energy: -84.026350 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 806 Temperature: 0.866667 Total energy: -323.611076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.611076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.938049 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -85.343 Base-Backbone interact. energy: 0.351 local terms energy: -89.006964 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -10.765 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: 8, replica: 5 ===================================== Write number: 806 Temperature: 0.911111 Total energy: -304.259473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.259473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.221525 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.020 local terms energy: -100.064899 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 9.962 (S_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: 806 Temperature: 0.955556 Total energy: -301.061907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.061907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.274374 (E_RNA) where: Base-Base interactions energy: -213.147 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.559 local terms energy: -88.143133 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 806 Temperature: 1.000000 Total energy: -267.838141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.838141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.138966 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -78.406 Base-Backbone interact. energy: 1.051 local terms energy: -84.525473 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 3.301 (S_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: 807 Temperature: 0.600000 Total energy: -386.127858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.127858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127858 (E_RNA) where: Base-Base interactions energy: -274.333 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.000 local terms energy: -111.794251 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -30.284 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: 807 Temperature: 0.644444 Total energy: -370.882882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.882882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.919704 (E_RNA) where: Base-Base interactions energy: -259.886 where: short stacking energy: -102.585 Base-Backbone interact. energy: -0.065 local terms energy: -110.968385 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -25.773 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: 10 ===================================== Write number: 807 Temperature: 0.688889 Total energy: -352.423141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.423141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565243 (E_RNA) where: Base-Base interactions energy: -248.362 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.004 local terms energy: -111.198958 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 7.142 (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: 6 ===================================== Write number: 807 Temperature: 0.733333 Total energy: -336.593102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.593102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.700682 (E_RNA) where: Base-Base interactions energy: -247.933 where: short stacking energy: -98.511 Base-Backbone interact. energy: 1.520 local terms energy: -90.905378 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 807 Temperature: 0.777778 Total energy: -331.171348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.171348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340855 (E_RNA) where: Base-Base interactions energy: -241.223 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.239 local terms energy: -90.954707 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 807 Temperature: 0.822222 Total energy: -325.810238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.931368 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -84.557 Base-Backbone interact. energy: -1.224 local terms energy: -85.065167 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -9.609 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: 3 ===================================== Write number: 807 Temperature: 0.866667 Total energy: -326.043189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.043189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.718171 (E_RNA) where: Base-Base interactions energy: -244.607 where: short stacking energy: -102.089 Base-Backbone interact. energy: 0.622 local terms energy: -84.765651 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 807 Temperature: 0.911111 Total energy: -306.641392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.641392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.887540 (E_RNA) where: Base-Base interactions energy: -222.753 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.961 local terms energy: -84.148414 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 807 Temperature: 0.955556 Total energy: -297.618121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.618121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.258670 (E_RNA) where: Base-Base interactions energy: -215.645 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.856 local terms energy: -93.758269 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 12.641 (S_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: 807 Temperature: 1.000000 Total energy: -278.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.260151 (E_RNA) where: Base-Base interactions energy: -195.905 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.994 local terms energy: -85.360301 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 4.134 (S_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: 808 Temperature: 0.600000 Total energy: -387.156202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.156202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169832 (E_RNA) where: Base-Base interactions energy: -270.989 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.128 local terms energy: -116.053631 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -30.750 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: 808 Temperature: 0.644444 Total energy: -366.857172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.921463 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.539 local terms energy: -105.841619 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -26.281 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: 6 ===================================== Write number: 808 Temperature: 0.688889 Total energy: -340.960363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.960363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.000241 (E_RNA) where: Base-Base interactions energy: -250.820 where: short stacking energy: -97.064 Base-Backbone interact. energy: 0.035 local terms energy: -91.021165 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 808 Temperature: 0.733333 Total energy: -355.141214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.141214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.869833 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.000 local terms energy: -106.987591 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 7.729 (S_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: 808 Temperature: 0.777778 Total energy: -337.378637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.378637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.539075 (E_RNA) where: Base-Base interactions energy: -240.437 where: short stacking energy: -85.507 Base-Backbone interact. energy: -1.336 local terms energy: -95.766016 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -14.074 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: 808 Temperature: 0.822222 Total energy: -335.400607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400607 (E_RNA) where: Base-Base interactions energy: -243.540 where: short stacking energy: -98.010 Base-Backbone interact. energy: -0.540 local terms energy: -91.950625 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 808 Temperature: 0.866667 Total energy: -306.627445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.627445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.671995 (E_RNA) where: Base-Base interactions energy: -228.535 where: short stacking energy: -80.314 Base-Backbone interact. energy: 1.909 local terms energy: -80.438785 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 808 Temperature: 0.911111 Total energy: -313.927195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.927195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.199000 (E_RNA) where: Base-Base interactions energy: -235.242 where: short stacking energy: -95.078 Base-Backbone interact. energy: -0.579 local terms energy: -82.025059 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 808 Temperature: 0.955556 Total energy: -292.821080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.821080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.978583 (E_RNA) where: Base-Base interactions energy: -208.023 where: short stacking energy: -79.212 Base-Backbone interact. energy: 0.478 local terms energy: -95.433708 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 10.158 (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: 7 ===================================== Write number: 808 Temperature: 1.000000 Total energy: -268.922812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.922812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.689240 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.379 local terms energy: -73.127110 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 3.766 (S_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: 809 Temperature: 0.600000 Total energy: -386.132783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171713 (E_RNA) where: Base-Base interactions energy: -273.225 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.403 local terms energy: -112.543191 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.459 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: 809 Temperature: 0.644444 Total energy: -369.288405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.288405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.298931 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -106.440 Base-Backbone interact. energy: 0.191 local terms energy: -105.867527 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -27.300 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: 6 ===================================== Write number: 809 Temperature: 0.688889 Total energy: -335.306778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.306778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538533 (E_RNA) where: Base-Base interactions energy: -239.239 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.026 local terms energy: -96.730582 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 809 Temperature: 0.733333 Total energy: -356.196335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.196335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.109127 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.003 local terms energy: -104.973924 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 7.913 (S_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: 809 Temperature: 0.777778 Total energy: -331.472158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.682255 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -93.986 Base-Backbone interact. energy: -0.651 local terms energy: -89.064308 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.476 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: 9 ===================================== Write number: 809 Temperature: 0.822222 Total energy: -330.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.930919 (E_RNA) where: Base-Base interactions energy: -234.829 where: short stacking energy: -91.127 Base-Backbone interact. energy: -0.399 local terms energy: -96.170779 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 809 Temperature: 0.866667 Total energy: -310.369453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.369453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622245 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.896 local terms energy: -88.464264 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 809 Temperature: 0.911111 Total energy: -285.409899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.253571 (E_RNA) where: Base-Base interactions energy: -209.190 where: short stacking energy: -80.222 Base-Backbone interact. energy: 1.739 local terms energy: -90.802526 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 12.844 (S_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: 809 Temperature: 0.955556 Total energy: -313.285175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.285175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.326459 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.052 local terms energy: -82.637302 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 809 Temperature: 1.000000 Total energy: -266.008138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.008138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.956590 (E_RNA) where: Base-Base interactions energy: -190.293 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.600 local terms energy: -80.062789 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 4.948 (S_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: 810 Temperature: 0.600000 Total energy: -389.742425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.742425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.742425 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.001 local terms energy: -114.453024 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -30.821 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: 810 Temperature: 0.644444 Total energy: -363.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.056537 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.359 local terms energy: -104.683188 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -24.718 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: 810 Temperature: 0.688889 Total energy: -353.988809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.988809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.808407 (E_RNA) where: Base-Base interactions energy: -250.201 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.293 local terms energy: -111.314375 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -28.114 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: 4, replica: 6 ===================================== Write number: 810 Temperature: 0.733333 Total energy: -329.428956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.646372 (E_RNA) where: Base-Base interactions energy: -242.392 where: short stacking energy: -92.432 Base-Backbone interact. energy: -0.018 local terms energy: -87.967784 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 810 Temperature: 0.777778 Total energy: -320.180429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.180429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.278955 (E_RNA) where: Base-Base interactions energy: -230.923 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.798 local terms energy: -88.945783 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 810 Temperature: 0.822222 Total energy: -321.133290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.133290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.194766 (E_RNA) where: Base-Base interactions energy: -235.168 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.664 local terms energy: -85.596889 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 810 Temperature: 0.866667 Total energy: -313.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.537249 (E_RNA) where: Base-Base interactions energy: -232.163 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.902 local terms energy: -81.318232 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 810 Temperature: 0.911111 Total energy: -289.931845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.931845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.130785 (E_RNA) where: Base-Base interactions energy: -217.014 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.578 local terms energy: -86.538646 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 14.199 (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: 3 ===================================== Write number: 810 Temperature: 0.955556 Total energy: -315.966033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.966033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.912569 (E_RNA) where: Base-Base interactions energy: -233.434 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.355 local terms energy: -84.946947 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 810 Temperature: 1.000000 Total energy: -263.255811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.255811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.644326 (E_RNA) where: Base-Base interactions energy: -188.238 where: short stacking energy: -67.453 Base-Backbone interact. energy: -1.912 local terms energy: -76.495150 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 3.389 (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: 8 ===================================== Write number: 811 Temperature: 0.600000 Total energy: -388.559905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.559905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863624 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.042 local terms energy: -119.158295 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.543 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: 2, replica: 10 ===================================== Write number: 811 Temperature: 0.644444 Total energy: -349.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.975691 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.001 local terms energy: -104.333506 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 7.644 (S_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: 811 Temperature: 0.688889 Total energy: -369.445744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522541 (E_RNA) where: Base-Base interactions energy: -260.117 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.682 local terms energy: -108.723032 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -24.980 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: 9 ===================================== Write number: 811 Temperature: 0.733333 Total energy: -331.513499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.513499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.605239 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.957 local terms energy: -94.416320 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 811 Temperature: 0.777778 Total energy: -327.800143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.800143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.872722 (E_RNA) where: Base-Base interactions energy: -239.399 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.049 local terms energy: -89.016457 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 811 Temperature: 0.822222 Total energy: -322.128359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.128359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.294167 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -83.937 Base-Backbone interact. energy: 1.183 local terms energy: -85.730220 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 811 Temperature: 0.866667 Total energy: -323.138529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.138529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.168597 (E_RNA) where: Base-Base interactions energy: -239.176 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.646 local terms energy: -83.980361 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 811 Temperature: 0.911111 Total energy: -317.896669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.896669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888349 (E_RNA) where: Base-Base interactions energy: -240.360 where: short stacking energy: -96.687 Base-Backbone interact. energy: 1.348 local terms energy: -82.232509 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 811 Temperature: 0.955556 Total energy: -293.494518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.494518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.664253 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -94.626 Base-Backbone interact. energy: -1.820 local terms energy: -81.937451 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 14.170 (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: 7 ===================================== Write number: 811 Temperature: 1.000000 Total energy: -256.840677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.840677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.228281 (E_RNA) where: Base-Base interactions energy: -183.003 where: short stacking energy: -62.791 Base-Backbone interact. energy: 0.064 local terms energy: -78.289135 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 4.388 (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: 8 ===================================== Write number: 812 Temperature: 0.600000 Total energy: -380.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.900944 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.240 local terms energy: -114.714175 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -30.095 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: 2, replica: 10 ===================================== Write number: 812 Temperature: 0.644444 Total energy: -353.599684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.176388 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.859 local terms energy: -107.135817 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 812 Temperature: 0.688889 Total energy: -373.741602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760792 (E_RNA) where: Base-Base interactions energy: -263.100 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.141 local terms energy: -110.520532 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -25.690 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: 9 ===================================== Write number: 812 Temperature: 0.733333 Total energy: -336.138509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.138509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.188048 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -93.241 Base-Backbone interact. energy: -0.237 local terms energy: -97.787831 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 812 Temperature: 0.777778 Total energy: -325.246373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.246373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246373 (E_RNA) where: Base-Base interactions energy: -236.840 where: short stacking energy: -81.879 Base-Backbone interact. energy: -0.497 local terms energy: -88.566688 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 812 Temperature: 0.822222 Total energy: -327.888783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.888783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.175835 (E_RNA) where: Base-Base interactions energy: -233.948 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.086 local terms energy: -94.142592 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -14.962 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: 3 ===================================== Write number: 812 Temperature: 0.866667 Total energy: -329.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.960784 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.606 local terms energy: -89.369843 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 812 Temperature: 0.911111 Total energy: -327.518729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.518729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.572887 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.613 local terms energy: -90.536981 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -13.495 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: 5 ===================================== Write number: 812 Temperature: 0.955556 Total energy: -294.069049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.069049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.292867 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.225 local terms energy: -89.438780 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 14.224 (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: 7 ===================================== Write number: 812 Temperature: 1.000000 Total energy: -259.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.759455 (E_RNA) where: Base-Base interactions energy: -183.700 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.692 local terms energy: -79.367313 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 3.976 (S_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: 813 Temperature: 0.600000 Total energy: -384.803167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.803167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.858238 (E_RNA) where: Base-Base interactions energy: -274.070 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.009 local terms energy: -110.779334 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -31.021 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: 813 Temperature: 0.644444 Total energy: -380.491733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491733 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.637 local terms energy: -113.516839 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -24.192 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: 813 Temperature: 0.688889 Total energy: -362.982347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.879069 (E_RNA) where: Base-Base interactions energy: -260.239 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.002 local terms energy: -108.638426 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -28.182 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: 4, replica: 9 ===================================== Write number: 813 Temperature: 0.733333 Total energy: -339.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.275901 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.343 local terms energy: -96.948740 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 813 Temperature: 0.777778 Total energy: -326.336244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.336244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.354275 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -87.184 Base-Backbone interact. energy: 0.175 local terms energy: -85.876255 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 813 Temperature: 0.822222 Total energy: -333.551329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.551329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.228952 (E_RNA) where: Base-Base interactions energy: -247.140 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.074 local terms energy: -87.014983 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -20.430 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: 7, replica: 6 ===================================== Write number: 813 Temperature: 0.866667 Total energy: -315.267315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.267315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.499853 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.596 local terms energy: -83.985028 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 813 Temperature: 0.911111 Total energy: -316.714066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.902582 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.347 local terms energy: -77.915496 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 813 Temperature: 0.955556 Total energy: -282.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.594992 (E_RNA) where: Base-Base interactions energy: -211.608 where: short stacking energy: -89.192 Base-Backbone interact. energy: 2.293 local terms energy: -87.279576 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 13.901 (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: 7 ===================================== Write number: 813 Temperature: 1.000000 Total energy: -263.853132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.853132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.199474 (E_RNA) where: Base-Base interactions energy: -181.305 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.955 local terms energy: -83.939200 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 2.346 (S_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: 814 Temperature: 0.600000 Total energy: -387.212592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.212592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.248167 (E_RNA) where: Base-Base interactions energy: -273.026 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.300 local terms energy: -113.922016 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -31.249 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: 814 Temperature: 0.644444 Total energy: -366.420918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.420918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.429044 (E_RNA) where: Base-Base interactions energy: -255.786 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.635 local terms energy: -110.007831 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.125 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: 10 ===================================== Write number: 814 Temperature: 0.688889 Total energy: -359.958378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.958378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.807506 (E_RNA) where: Base-Base interactions energy: -258.973 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.001 local terms energy: -108.833706 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 7.849 (S_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: 814 Temperature: 0.733333 Total energy: -337.658133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.658133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.695994 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -91.003 Base-Backbone interact. energy: 0.027 local terms energy: -100.865788 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 814 Temperature: 0.777778 Total energy: -325.783421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.783421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399033 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -92.848 Base-Backbone interact. energy: -1.042 local terms energy: -84.987811 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -20.080 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: 6, replica: 4 ===================================== Write number: 814 Temperature: 0.822222 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: -330.578839 (E_RNA) where: Base-Base interactions energy: -235.512 where: short stacking energy: -89.138 Base-Backbone interact. energy: 4.032 local terms energy: -99.630966 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 814 Temperature: 0.866667 Total energy: -318.445329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.445329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.535263 (E_RNA) where: Base-Base interactions energy: -235.692 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.471 local terms energy: -82.372062 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -13.811 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: 6 ===================================== Write number: 814 Temperature: 0.911111 Total energy: -319.891710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.891710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.952399 (E_RNA) where: Base-Base interactions energy: -233.424 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.071 local terms energy: -86.826712 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.061 (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: 7 ===================================== Write number: 814 Temperature: 0.955556 Total energy: -282.567835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.567835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.206180 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -74.022 Base-Backbone interact. energy: 0.271 local terms energy: -85.769593 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 2.638 (S_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: 814 Temperature: 1.000000 Total energy: -275.846741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.846741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.328991 (E_RNA) where: Base-Base interactions energy: -199.297 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.376 local terms energy: -89.655778 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 13.482 (S_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: 815 Temperature: 0.600000 Total energy: -385.958584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.958584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.381012 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -115.670 Base-Backbone interact. energy: -0.158 local terms energy: -113.398625 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -31.462 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: 2, replica: 1 ===================================== Write number: 815 Temperature: 0.644444 Total energy: -365.136443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.136443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.195629 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.790 local terms energy: -104.686312 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -24.649 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: 10 ===================================== Write number: 815 Temperature: 0.688889 Total energy: -356.659466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.392938 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -116.290 Base-Backbone interact. energy: -0.001 local terms energy: -105.803120 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 815 Temperature: 0.733333 Total energy: -328.680957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.680957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176325 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -97.125 Base-Backbone interact. energy: 0.676 local terms energy: -87.714229 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 815 Temperature: 0.777778 Total energy: -334.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676252 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -91.084 Base-Backbone interact. energy: -1.387 local terms energy: -95.555090 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 815 Temperature: 0.822222 Total energy: -325.945241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.945241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.093708 (E_RNA) where: Base-Base interactions energy: -241.558 where: short stacking energy: -86.787 Base-Backbone interact. energy: 0.492 local terms energy: -85.027163 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -11.522 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: 4 ===================================== Write number: 815 Temperature: 0.866667 Total energy: -322.311117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.311117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584798 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.847 local terms energy: -89.066226 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -15.561 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: 7 ===================================== Write number: 815 Temperature: 0.911111 Total energy: -271.307193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.307193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770209 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -75.269 Base-Backbone interact. energy: -1.480 local terms energy: -82.711206 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 3.463 (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: 6 ===================================== Write number: 815 Temperature: 0.955556 Total energy: -323.635011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.746789 (E_RNA) where: Base-Base interactions energy: -233.081 where: short stacking energy: -94.516 Base-Backbone interact. energy: 0.109 local terms energy: -90.774101 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -16.466 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: 10, replica: 5 ===================================== Write number: 815 Temperature: 1.000000 Total energy: -282.974025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.603467 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -86.906 Base-Backbone interact. energy: 0.445 local terms energy: -88.336599 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 13.629 (S_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: 816 Temperature: 0.600000 Total energy: -394.516554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.724686 (E_RNA) where: Base-Base interactions energy: -274.913 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.015 local terms energy: -119.796812 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -32.575 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: 816 Temperature: 0.644444 Total energy: -369.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.484171 (E_RNA) where: Base-Base interactions energy: -262.684 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.536 local terms energy: -106.263970 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -24.072 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: 816 Temperature: 0.688889 Total energy: -358.894259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.894259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.485767 (E_RNA) where: Base-Base interactions energy: -253.537 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.003 local terms energy: -113.820292 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 7.592 (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: 3 ===================================== Write number: 816 Temperature: 0.733333 Total energy: -332.848358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440580 (E_RNA) where: Base-Base interactions energy: -244.876 where: short stacking energy: -99.224 Base-Backbone interact. energy: -1.369 local terms energy: -88.119147 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 816 Temperature: 0.777778 Total energy: -326.427701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.427701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.813332 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.405 local terms energy: -86.117874 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -12.622 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: 6, replica: 9 ===================================== Write number: 816 Temperature: 0.822222 Total energy: -331.193433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.193433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.214951 (E_RNA) where: Base-Base interactions energy: -240.283 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.970 local terms energy: -90.959593 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 816 Temperature: 0.866667 Total energy: -320.721001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.721001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.773470 (E_RNA) where: Base-Base interactions energy: -228.796 where: short stacking energy: -83.506 Base-Backbone interact. energy: -1.123 local terms energy: -91.213632 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 816 Temperature: 0.911111 Total energy: -283.818178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.818178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.346913 (E_RNA) where: Base-Base interactions energy: -202.255 where: short stacking energy: -76.537 Base-Backbone interact. energy: 0.129 local terms energy: -84.221453 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 2.529 (S_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: 816 Temperature: 0.955556 Total energy: -305.815678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.815678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.307442 (E_RNA) where: Base-Base interactions energy: -226.100 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.550 local terms energy: -79.657876 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -15.430 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: 10, replica: 5 ===================================== Write number: 816 Temperature: 1.000000 Total energy: -276.091835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.091835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.906828 (E_RNA) where: Base-Base interactions energy: -199.990 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.516 local terms energy: -89.400511 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 13.815 (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: 8 ===================================== Write number: 817 Temperature: 0.600000 Total energy: -391.751362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.751362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.806593 (E_RNA) where: Base-Base interactions energy: -275.544 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.001 local terms energy: -116.261658 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -32.663 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: 817 Temperature: 0.644444 Total energy: -368.507408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.507408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.507408 (E_RNA) where: Base-Base interactions energy: -263.381 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.616 local terms energy: -104.510237 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -25.731 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: 817 Temperature: 0.688889 Total energy: -357.813495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.813495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.574694 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.042 local terms energy: -114.077034 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 6.761 (S_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: 817 Temperature: 0.733333 Total energy: -332.507548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.783322 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.381 local terms energy: -89.325327 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -14.032 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: 3 ===================================== Write number: 817 Temperature: 0.777778 Total energy: -329.103838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.103838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.882666 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.550 local terms energy: -88.595320 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 817 Temperature: 0.822222 Total energy: -329.878631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.138091 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.598 local terms energy: -95.714299 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 817 Temperature: 0.866667 Total energy: -324.864388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.864388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.947008 (E_RNA) where: Base-Base interactions energy: -231.647 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.371 local terms energy: -93.313897 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 817 Temperature: 0.911111 Total energy: -312.302579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.302579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.414323 (E_RNA) where: Base-Base interactions energy: -235.755 where: short stacking energy: -95.940 Base-Backbone interact. energy: 0.661 local terms energy: -77.319730 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -15.111 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: 7 ===================================== Write number: 817 Temperature: 0.955556 Total energy: -263.377394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.377394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.863330 (E_RNA) where: Base-Base interactions energy: -197.525 where: short stacking energy: -70.505 Base-Backbone interact. energy: -0.432 local terms energy: -68.907078 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 3.486 (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: 817 Temperature: 1.000000 Total energy: -270.367740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.367740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630501 (E_RNA) where: Base-Base interactions energy: -194.682 where: short stacking energy: -79.163 Base-Backbone interact. energy: -1.289 local terms energy: -86.660047 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 12.263 (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: 8 ===================================== Write number: 818 Temperature: 0.600000 Total energy: -392.037488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.138626 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.242 local terms energy: -116.825077 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -32.637 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: 1 ===================================== Write number: 818 Temperature: 0.644444 Total energy: -370.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277780 (E_RNA) where: Base-Base interactions energy: -262.572 where: short stacking energy: -101.742 Base-Backbone interact. energy: -1.476 local terms energy: -106.229370 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -26.100 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: 10 ===================================== Write number: 818 Temperature: 0.688889 Total energy: -359.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.340528 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.003 local terms energy: -108.856111 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 7.424 (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: 2 ===================================== Write number: 818 Temperature: 0.733333 Total energy: -340.268901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.393049 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -90.957 Base-Backbone interact. energy: -1.532 local terms energy: -97.261567 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 818 Temperature: 0.777778 Total energy: -331.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915545 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -94.876 Base-Backbone interact. energy: -0.698 local terms energy: -93.396416 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 818 Temperature: 0.822222 Total energy: -329.757018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.782480 (E_RNA) where: Base-Base interactions energy: -235.242 where: short stacking energy: -94.156 Base-Backbone interact. energy: -0.518 local terms energy: -95.343477 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 818 Temperature: 0.866667 Total energy: -320.708041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.708041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.799396 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.150 local terms energy: -89.828298 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -16.457 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: 8, replica: 4 ===================================== Write number: 818 Temperature: 0.911111 Total energy: -315.881365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.881365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.932128 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -86.924 Base-Backbone interact. energy: -1.134 local terms energy: -89.090504 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 818 Temperature: 0.955556 Total energy: -272.538915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.538915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114695 (E_RNA) where: Base-Base interactions energy: -191.791 where: short stacking energy: -84.694 Base-Backbone interact. energy: 0.202 local terms energy: -93.525590 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 12.576 (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: 7 ===================================== Write number: 818 Temperature: 1.000000 Total energy: -246.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.117993 (E_RNA) where: Base-Base interactions energy: -177.602 where: short stacking energy: -63.044 Base-Backbone interact. energy: -1.267 local terms energy: -72.249023 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 4.574 (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: 8 ===================================== Write number: 819 Temperature: 0.600000 Total energy: -387.367969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.367969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.634416 (E_RNA) where: Base-Base interactions energy: -268.981 where: short stacking energy: -114.601 Base-Backbone interact. energy: -0.633 local terms energy: -118.020091 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -32.535 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: 10 ===================================== Write number: 819 Temperature: 0.644444 Total energy: -360.154358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.154358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.083017 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.403 local terms energy: -109.980022 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -26.913 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: 3, replica: 1 ===================================== Write number: 819 Temperature: 0.688889 Total energy: -369.681845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.681845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794206 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.663 local terms energy: -102.954880 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -23.012 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: 819 Temperature: 0.733333 Total energy: -350.425073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.425073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.531679 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.638 local terms energy: -97.739561 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -13.682 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: 5, replica: 3 ===================================== Write number: 819 Temperature: 0.777778 Total energy: -333.376870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.376870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.967363 (E_RNA) where: Base-Base interactions energy: -242.677 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.497 local terms energy: -90.956347 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 819 Temperature: 0.822222 Total energy: -329.451187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.451187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.529935 (E_RNA) where: Base-Base interactions energy: -236.929 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.581 local terms energy: -93.207365 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 819 Temperature: 0.866667 Total energy: -315.809642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.034333 (E_RNA) where: Base-Base interactions energy: -226.106 where: short stacking energy: -89.642 Base-Backbone interact. energy: 0.258 local terms energy: -90.186522 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -17.857 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: 4 ===================================== Write number: 819 Temperature: 0.911111 Total energy: -305.034135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.034135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.065958 (E_RNA) where: Base-Base interactions energy: -215.626 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.659 local terms energy: -90.948725 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 819 Temperature: 0.955556 Total energy: -272.847368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.847368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.070775 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -79.540 Base-Backbone interact. energy: 1.272 local terms energy: -84.331177 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 8.223 (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: 7 ===================================== Write number: 819 Temperature: 1.000000 Total energy: -261.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.842338 (E_RNA) where: Base-Base interactions energy: -182.890 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.634 local terms energy: -81.318387 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 3.542 (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: 8 ===================================== Write number: 820 Temperature: 0.600000 Total energy: -385.077989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.272530 (E_RNA) where: Base-Base interactions energy: -267.497 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.004 local terms energy: -117.771597 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -32.606 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: 10 ===================================== Write number: 820 Temperature: 0.644444 Total energy: -358.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.308098 (E_RNA) where: Base-Base interactions energy: -254.848 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.291 local terms energy: -110.169562 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 7.139 (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: 1 ===================================== Write number: 820 Temperature: 0.688889 Total energy: -370.167743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.167743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.178203 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.554 local terms energy: -106.797259 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -25.191 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: 820 Temperature: 0.733333 Total energy: -339.736414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.814619 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.335 local terms energy: -89.508774 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -13.930 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: 3 ===================================== Write number: 820 Temperature: 0.777778 Total energy: -325.461951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.469667 (E_RNA) where: Base-Base interactions energy: -235.708 where: short stacking energy: -94.572 Base-Backbone interact. energy: -0.342 local terms energy: -90.773015 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 820 Temperature: 0.822222 Total energy: -333.268536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.268536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.418321 (E_RNA) where: Base-Base interactions energy: -241.545 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.214 local terms energy: -92.721510 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 820 Temperature: 0.866667 Total energy: -314.171516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.171516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.171516 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -82.494 Base-Backbone interact. energy: 0.618 local terms energy: -89.429507 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 820 Temperature: 0.911111 Total energy: -318.599002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.599002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.628480 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.756 local terms energy: -79.363176 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -16.782 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: 9, replica: 7 ===================================== Write number: 820 Temperature: 0.955556 Total energy: -258.808791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.808791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.504271 (E_RNA) where: Base-Base interactions energy: -186.025 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.134 local terms energy: -76.345438 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 3.695 (S_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: 820 Temperature: 1.000000 Total energy: -269.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.929465 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.145 local terms energy: -84.604919 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -16.640 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: 1, replica: 8 ===================================== Write number: 821 Temperature: 0.600000 Total energy: -388.797607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837896 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.001 local terms energy: -110.179606 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -32.268 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: 1 ===================================== Write number: 821 Temperature: 0.644444 Total energy: -373.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.604569 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.198 local terms energy: -108.538799 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -26.881 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: 10 ===================================== Write number: 821 Temperature: 0.688889 Total energy: -351.309548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.309548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.533713 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.001 local terms energy: -106.674178 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 821 Temperature: 0.733333 Total energy: -339.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.710784 (E_RNA) where: Base-Base interactions energy: -244.613 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.027 local terms energy: -95.070416 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -20.149 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: 5, replica: 2 ===================================== Write number: 821 Temperature: 0.777778 Total energy: -337.984897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.984897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.039477 (E_RNA) where: Base-Base interactions energy: -246.555 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.560 local terms energy: -90.976237 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.055 (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: 9 ===================================== Write number: 821 Temperature: 0.822222 Total energy: -328.840835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.896307 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -95.886 Base-Backbone interact. energy: 0.584 local terms energy: -85.463309 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 821 Temperature: 0.866667 Total energy: -309.665341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.665341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.761734 (E_RNA) where: Base-Base interactions energy: -223.611 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.408 local terms energy: -87.197741 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 821 Temperature: 0.911111 Total energy: -319.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.202010 (E_RNA) where: Base-Base interactions energy: -230.612 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.204 local terms energy: -88.386522 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -16.473 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: 9, replica: 7 ===================================== Write number: 821 Temperature: 0.955556 Total energy: -288.258886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.051970 (E_RNA) where: Base-Base interactions energy: -208.052 where: short stacking energy: -76.232 Base-Backbone interact. energy: 0.053 local terms energy: -85.053405 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 4.793 (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: 821 Temperature: 1.000000 Total energy: -273.586546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.586546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.973939 (E_RNA) where: Base-Base interactions energy: -196.425 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.631 local terms energy: -85.918175 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -12.947 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: 1, replica: 8 ===================================== Write number: 822 Temperature: 0.600000 Total energy: -383.318768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.318768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.342426 (E_RNA) where: Base-Base interactions energy: -269.333 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.053 local terms energy: -113.956385 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -30.271 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: 822 Temperature: 0.644444 Total energy: -372.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.134957 (E_RNA) where: Base-Base interactions energy: -258.328 where: short stacking energy: -99.588 Base-Backbone interact. energy: -0.359 local terms energy: -113.447935 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.763 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: 822 Temperature: 0.688889 Total energy: -352.087196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.087196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.131465 (E_RNA) where: Base-Base interactions energy: -252.254 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.002 local terms energy: -106.895846 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 822 Temperature: 0.733333 Total energy: -325.980225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.980225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.751163 (E_RNA) where: Base-Base interactions energy: -236.674 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.394 local terms energy: -89.923126 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 822 Temperature: 0.777778 Total energy: -335.553114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.553114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.715404 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -94.018 Base-Backbone interact. energy: -1.360 local terms energy: -91.159871 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -13.615 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: 9 ===================================== Write number: 822 Temperature: 0.822222 Total energy: -319.013571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180132 (E_RNA) where: Base-Base interactions energy: -230.414 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.361 local terms energy: -88.546721 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 822 Temperature: 0.866667 Total energy: -304.228679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.475361 (E_RNA) where: Base-Base interactions energy: -218.095 where: short stacking energy: -80.530 Base-Backbone interact. energy: 0.320 local terms energy: -86.700311 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -14.011 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: 8, replica: 4 ===================================== Write number: 822 Temperature: 0.911111 Total energy: -306.256614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.256614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.446700 (E_RNA) where: Base-Base interactions energy: -226.250 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.727 local terms energy: -81.472666 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 822 Temperature: 0.955556 Total energy: -296.429639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.429639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.871615 (E_RNA) where: Base-Base interactions energy: -216.951 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.216 local terms energy: -82.705394 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 3.442 (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: 5 ===================================== Write number: 822 Temperature: 1.000000 Total energy: -271.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.837520 (E_RNA) where: Base-Base interactions energy: -199.921 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.556 local terms energy: -79.379487 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 823 Temperature: 0.600000 Total energy: -393.772656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922978 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.124 local terms energy: -111.362988 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -31.678 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: 1 ===================================== Write number: 823 Temperature: 0.644444 Total energy: -373.012457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.012457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030330 (E_RNA) where: Base-Base interactions energy: -263.556 where: short stacking energy: -107.562 Base-Backbone interact. energy: 0.263 local terms energy: -109.737307 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -26.931 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: 10 ===================================== Write number: 823 Temperature: 0.688889 Total energy: -348.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381018 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.001 local terms energy: -96.402423 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 823 Temperature: 0.733333 Total energy: -334.313226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.313226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920055 (E_RNA) where: Base-Base interactions energy: -244.776 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.552 local terms energy: -89.592488 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -15.101 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: 5, replica: 3 ===================================== Write number: 823 Temperature: 0.777778 Total energy: -332.270973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.270973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.083735 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.228 local terms energy: -89.811485 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 823 Temperature: 0.822222 Total energy: -325.733936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.733936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.945821 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.379 local terms energy: -88.699453 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -16.290 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: 6 ===================================== Write number: 823 Temperature: 0.866667 Total energy: -299.031015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.031015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.342154 (E_RNA) where: Base-Base interactions energy: -218.008 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.122 local terms energy: -81.212278 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -16.925 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: 7 ===================================== Write number: 823 Temperature: 0.911111 Total energy: -284.673494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.673494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.198541 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -68.583 Base-Backbone interact. energy: -1.060 local terms energy: -86.399278 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 3.525 (S_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: 823 Temperature: 0.955556 Total energy: -314.182217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.182217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.478167 (E_RNA) where: Base-Base interactions energy: -230.936 where: short stacking energy: -87.139 Base-Backbone interact. energy: 0.077 local terms energy: -86.225600 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 823 Temperature: 1.000000 Total energy: -278.981332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.981332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.316798 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.311 local terms energy: -91.347650 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 8.335 (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: 8 ===================================== Write number: 824 Temperature: 0.600000 Total energy: -393.143234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.143234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.150556 (E_RNA) where: Base-Base interactions energy: -274.846 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.003 local terms energy: -118.301462 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -32.603 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: 1 ===================================== Write number: 824 Temperature: 0.644444 Total energy: -371.223296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.223296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.400228 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.321 local terms energy: -110.457535 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -27.514 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: 3, replica: 10 ===================================== Write number: 824 Temperature: 0.688889 Total energy: -352.602510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.602510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.509320 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.242 local terms energy: -107.100319 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 6.907 (S_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: 824 Temperature: 0.733333 Total energy: -337.354208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426793 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -91.806 Base-Backbone interact. energy: -0.378 local terms energy: -88.045462 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -17.301 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: 9 ===================================== Write number: 824 Temperature: 0.777778 Total energy: -326.504103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.504103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.516111 (E_RNA) where: Base-Base interactions energy: -234.493 where: short stacking energy: -87.489 Base-Backbone interact. energy: -1.270 local terms energy: -90.957377 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.012 (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: 3 ===================================== Write number: 824 Temperature: 0.822222 Total energy: -330.901023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.901023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.507278 (E_RNA) where: Base-Base interactions energy: -238.534 where: short stacking energy: -99.481 Base-Backbone interact. energy: 1.272 local terms energy: -94.245359 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -20.921 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: 7, replica: 7 ===================================== Write number: 824 Temperature: 0.866667 Total energy: -280.606573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.966866 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -72.686 Base-Backbone interact. energy: -0.220 local terms energy: -85.112341 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 4.360 (S_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: 824 Temperature: 0.911111 Total energy: -309.572960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.572960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.722055 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.174 local terms energy: -83.682091 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 824 Temperature: 0.955556 Total energy: -295.529103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.529103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.669736 (E_RNA) where: Base-Base interactions energy: -220.642 where: short stacking energy: -73.842 Base-Backbone interact. energy: 1.848 local terms energy: -80.606048 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 824 Temperature: 1.000000 Total energy: -272.661051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.354480 (E_RNA) where: Base-Base interactions energy: -196.698 where: short stacking energy: -83.511 Base-Backbone interact. energy: 0.584 local terms energy: -86.240251 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 9.693 (S_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: 825 Temperature: 0.600000 Total energy: -385.895785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.985457 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.042 local terms energy: -112.439457 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.629 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: 825 Temperature: 0.644444 Total energy: -373.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.717341 (E_RNA) where: Base-Base interactions energy: -260.726 where: short stacking energy: -105.620 Base-Backbone interact. energy: 0.203 local terms energy: -113.194290 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -26.184 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: 10 ===================================== Write number: 825 Temperature: 0.688889 Total energy: -351.187451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.865736 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.076 local terms energy: -105.119997 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 5.678 (S_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: 825 Temperature: 0.733333 Total energy: -337.959552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.102883 (E_RNA) where: Base-Base interactions energy: -240.536 where: short stacking energy: -91.790 Base-Backbone interact. energy: -1.059 local terms energy: -96.507935 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -17.458 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: 9 ===================================== Write number: 825 Temperature: 0.777778 Total energy: -326.030973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.030973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.128381 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.888 local terms energy: -95.051398 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 825 Temperature: 0.822222 Total energy: -326.028944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.028944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.355241 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -94.176 Base-Backbone interact. energy: 0.604 local terms energy: -86.547276 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -19.049 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: 7, replica: 7 ===================================== Write number: 825 Temperature: 0.866667 Total energy: -278.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.448980 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -72.103 Base-Backbone interact. energy: -1.020 local terms energy: -84.641764 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 3.046 (S_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: 825 Temperature: 0.911111 Total energy: -298.671380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.671380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.945463 (E_RNA) where: Base-Base interactions energy: -211.552 where: short stacking energy: -75.853 Base-Backbone interact. energy: -1.218 local terms energy: -88.712564 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 825 Temperature: 0.955556 Total energy: -313.927499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.927499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.938776 (E_RNA) where: Base-Base interactions energy: -224.675 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.184 local terms energy: -89.420580 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 825 Temperature: 1.000000 Total energy: -274.525122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.525122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.457212 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -81.656 Base-Backbone interact. energy: 0.261 local terms energy: -88.782754 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 9.932 (S_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: 826 Temperature: 0.600000 Total energy: -385.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.979808 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.197 local terms energy: -115.996741 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -32.029 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: 826 Temperature: 0.644444 Total energy: -370.428678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.522106 (E_RNA) where: Base-Base interactions energy: -258.134 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.377 local terms energy: -112.010888 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -27.119 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: 826 Temperature: 0.688889 Total energy: -350.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.865875 (E_RNA) where: Base-Base interactions energy: -249.756 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.305 local terms energy: -106.805049 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -28.474 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: 4, replica: 2 ===================================== Write number: 826 Temperature: 0.733333 Total energy: -342.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.489726 (E_RNA) where: Base-Base interactions energy: -251.419 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.638 local terms energy: -90.432744 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -15.871 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: 3 ===================================== Write number: 826 Temperature: 0.777778 Total energy: -348.388017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.006578 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.204 local terms energy: -92.900853 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -19.562 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: 6, replica: 9 ===================================== Write number: 826 Temperature: 0.822222 Total energy: -322.690985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.690985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.783495 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.674 local terms energy: -93.896374 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 826 Temperature: 0.866667 Total energy: -311.973523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.973523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226798 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.268 local terms energy: -86.419655 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -13.443 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: 7 ===================================== Write number: 826 Temperature: 0.911111 Total energy: -273.594637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505418 (E_RNA) where: Base-Base interactions energy: -189.741 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.266 local terms energy: -86.497934 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 2.911 (S_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: 826 Temperature: 0.955556 Total energy: -299.195741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.284708 (E_RNA) where: Base-Base interactions energy: -223.236 where: short stacking energy: -89.451 Base-Backbone interact. energy: 0.267 local terms energy: -76.315560 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -14.133 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: 5 ===================================== Write number: 826 Temperature: 1.000000 Total energy: -284.050749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.050749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.697629 (E_RNA) where: Base-Base interactions energy: -207.656 where: short stacking energy: -85.432 Base-Backbone interact. energy: -1.594 local terms energy: -83.630902 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 827 Temperature: 0.600000 Total energy: -385.816088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925423 (E_RNA) where: Base-Base interactions energy: -274.380 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.305 local terms energy: -111.240885 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -29.469 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: 827 Temperature: 0.644444 Total energy: -369.273438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.273438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319372 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.636 local terms energy: -108.909580 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -24.806 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: 10 ===================================== Write number: 827 Temperature: 0.688889 Total energy: -351.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.343029 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -114.343 Base-Backbone interact. energy: -0.002 local terms energy: -109.042021 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.738 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: 4, replica: 3 ===================================== Write number: 827 Temperature: 0.733333 Total energy: -344.316976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923836 (E_RNA) where: Base-Base interactions energy: -255.300 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.534 local terms energy: -89.089347 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -21.397 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: 5, replica: 2 ===================================== Write number: 827 Temperature: 0.777778 Total energy: -339.186977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.186977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286942 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.065 local terms energy: -86.653348 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -15.425 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: 4 ===================================== Write number: 827 Temperature: 0.822222 Total energy: -316.175269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.368195 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -82.633 Base-Backbone interact. energy: -1.500 local terms energy: -84.882677 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 827 Temperature: 0.866667 Total energy: -321.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.202032 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -83.691 Base-Backbone interact. energy: -1.196 local terms energy: -88.417525 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 827 Temperature: 0.911111 Total energy: -301.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.492040 (E_RNA) where: Base-Base interactions energy: -222.050 where: short stacking energy: -82.548 Base-Backbone interact. energy: 0.356 local terms energy: -79.797411 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -13.941 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: 7 ===================================== Write number: 827 Temperature: 0.955556 Total energy: -276.521148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.521148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.805491 (E_RNA) where: Base-Base interactions energy: -196.763 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.717 local terms energy: -82.325612 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 3.284 (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: 5 ===================================== Write number: 827 Temperature: 1.000000 Total energy: -281.065538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.065538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.000576 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.387 local terms energy: -94.297255 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 8.935 (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: 8 ===================================== Write number: 828 Temperature: 0.600000 Total energy: -385.467877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.467877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.611035 (E_RNA) where: Base-Base interactions energy: -272.208 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.289 local terms energy: -113.113198 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -31.263 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: 828 Temperature: 0.644444 Total energy: -372.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.780932 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.496 local terms energy: -111.776342 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -25.092 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: 828 Temperature: 0.688889 Total energy: -351.350657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.350657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.786718 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -113.383 Base-Backbone interact. energy: -0.003 local terms energy: -100.756779 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 6.436 (S_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: 828 Temperature: 0.733333 Total energy: -331.167985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.167985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.712481 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -92.488 Base-Backbone interact. energy: -1.183 local terms energy: -89.156722 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -20.537 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: 5, replica: 4 ===================================== Write number: 828 Temperature: 0.777778 Total energy: -329.770222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.770222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.796667 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -83.302 Base-Backbone interact. energy: -1.261 local terms energy: -99.827557 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 828 Temperature: 0.822222 Total energy: -328.586487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.586487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.023146 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.679 local terms energy: -90.659542 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -12.862 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: 9 ===================================== Write number: 828 Temperature: 0.866667 Total energy: -321.339741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.339741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.478941 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -82.013 Base-Backbone interact. energy: -1.230 local terms energy: -90.444070 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 828 Temperature: 0.911111 Total energy: -316.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.701328 (E_RNA) where: Base-Base interactions energy: -234.304 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.038 local terms energy: -82.497085 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 828 Temperature: 0.955556 Total energy: -275.203008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.203008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.040742 (E_RNA) where: Base-Base interactions energy: -192.044 where: short stacking energy: -79.361 Base-Backbone interact. energy: -0.944 local terms energy: -92.292461 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 9.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 828 Temperature: 1.000000 Total energy: -282.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.181152 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.784 local terms energy: -83.527242 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 2.924 (S_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: 829 Temperature: 0.600000 Total energy: -380.532925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.532925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.816183 (E_RNA) where: Base-Base interactions energy: -267.277 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.634 local terms energy: -112.905678 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -31.286 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: 1 ===================================== Write number: 829 Temperature: 0.644444 Total energy: -375.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.053512 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.388 local terms energy: -109.069253 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -25.633 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: 3, replica: 10 ===================================== Write number: 829 Temperature: 0.688889 Total energy: -354.143931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.143931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.181617 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -112.411 Base-Backbone interact. energy: -0.012 local terms energy: -103.419622 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 6.038 (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: 4 ===================================== Write number: 829 Temperature: 0.733333 Total energy: -329.820898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.820898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.070891 (E_RNA) where: Base-Base interactions energy: -235.820 where: short stacking energy: -91.038 Base-Backbone interact. energy: -1.197 local terms energy: -93.053220 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -20.259 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: 3 ===================================== Write number: 829 Temperature: 0.777778 Total energy: -328.665038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.284467 (E_RNA) where: Base-Base interactions energy: -239.520 where: short stacking energy: -94.803 Base-Backbone interact. energy: -1.014 local terms energy: -88.852921 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 829 Temperature: 0.822222 Total energy: -319.980525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.980525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.022168 (E_RNA) where: Base-Base interactions energy: -232.395 where: short stacking energy: -87.126 Base-Backbone interact. energy: -1.100 local terms energy: -86.527427 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -14.408 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: 2 ===================================== Write number: 829 Temperature: 0.866667 Total energy: -327.451633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.451633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.561278 (E_RNA) where: Base-Base interactions energy: -243.648 where: short stacking energy: -92.773 Base-Backbone interact. energy: 0.779 local terms energy: -84.691923 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -13.047 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: 6 ===================================== Write number: 829 Temperature: 0.911111 Total energy: -306.860968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.860968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.211652 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.174 local terms energy: -83.696466 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 829 Temperature: 0.955556 Total energy: -274.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.584358 (E_RNA) where: Base-Base interactions energy: -192.735 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.634 local terms energy: -90.215714 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 9.383 (S_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: 829 Temperature: 1.000000 Total energy: -262.619438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.619438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.580556 (E_RNA) where: Base-Base interactions energy: -187.617 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.298 local terms energy: -77.664913 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 2.961 (S_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: 830 Temperature: 0.600000 Total energy: -377.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.269678 (E_RNA) where: Base-Base interactions energy: -272.245 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.760 local terms energy: -104.264337 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -24.645 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: 8 ===================================== Write number: 830 Temperature: 0.644444 Total energy: -375.430011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.466032 (E_RNA) where: Base-Base interactions energy: -268.830 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.001 local terms energy: -106.634937 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -30.659 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: 10 ===================================== Write number: 830 Temperature: 0.688889 Total energy: -356.273256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.953384 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.001 local terms energy: -110.761407 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 830 Temperature: 0.733333 Total energy: -333.733739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.733739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.100681 (E_RNA) where: Base-Base interactions energy: -236.440 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.731 local terms energy: -97.942530 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 830 Temperature: 0.777778 Total energy: -319.697996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.697996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.858666 (E_RNA) where: Base-Base interactions energy: -226.124 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.842 local terms energy: -92.891901 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -15.214 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: 3 ===================================== Write number: 830 Temperature: 0.822222 Total energy: -324.374820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.374820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.004591 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -97.720 Base-Backbone interact. energy: -1.006 local terms energy: -84.097316 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 830 Temperature: 0.866667 Total energy: -304.593879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.593879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.633531 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.127 local terms energy: -83.202865 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 830 Temperature: 0.911111 Total energy: -324.173542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.173542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.434030 (E_RNA) where: Base-Base interactions energy: -242.340 where: short stacking energy: -91.123 Base-Backbone interact. energy: -0.644 local terms energy: -81.450152 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -13.365 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: 7 ===================================== Write number: 830 Temperature: 0.955556 Total energy: -283.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121000 (E_RNA) where: Base-Base interactions energy: -202.654 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.406 local terms energy: -83.060594 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 2.523 (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: 5 ===================================== Write number: 830 Temperature: 1.000000 Total energy: -258.873502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.873502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212065 (E_RNA) where: Base-Base interactions energy: -180.419 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.256 local terms energy: -87.635798 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 831 Temperature: 0.600000 Total energy: -377.813490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.813490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.845683 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.471 local terms energy: -111.451816 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -24.617 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: 831 Temperature: 0.644444 Total energy: -381.674789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.674789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.922212 (E_RNA) where: Base-Base interactions energy: -266.992 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.001 local terms energy: -114.948086 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 831 Temperature: 0.688889 Total energy: -362.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.051871 (E_RNA) where: Base-Base interactions energy: -256.561 where: short stacking energy: -115.585 Base-Backbone interact. energy: -1.067 local terms energy: -111.423666 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 6.776 (S_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: 831 Temperature: 0.733333 Total energy: -341.028042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.028042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.133849 (E_RNA) where: Base-Base interactions energy: -241.669 where: short stacking energy: -93.411 Base-Backbone interact. energy: -1.219 local terms energy: -100.321710 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 831 Temperature: 0.777778 Total energy: -322.536884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.536884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.719280 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -88.457 Base-Backbone interact. energy: -1.101 local terms energy: -92.844796 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -15.944 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: 6, replica: 6 ===================================== Write number: 831 Temperature: 0.822222 Total energy: -313.590082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.699493 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.096 local terms energy: -86.264524 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 831 Temperature: 0.866667 Total energy: -317.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.958704 (E_RNA) where: Base-Base interactions energy: -229.474 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.797 local terms energy: -88.687083 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 1.058 (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: 2 ===================================== Write number: 831 Temperature: 0.911111 Total energy: -315.590343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.590343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.877930 (E_RNA) where: Base-Base interactions energy: -228.074 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.352 local terms energy: -87.451603 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -11.984 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: 7 ===================================== Write number: 831 Temperature: 0.955556 Total energy: -270.787916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.787916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.417286 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -68.027 Base-Backbone interact. energy: 0.522 local terms energy: -79.233980 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 1.629 (S_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: 831 Temperature: 1.000000 Total energy: -258.609040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.609040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.162299 (E_RNA) where: Base-Base interactions energy: -187.684 where: short stacking energy: -77.841 Base-Backbone interact. energy: 0.181 local terms energy: -80.658907 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 9.553 (S_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: 832 Temperature: 0.600000 Total energy: -388.601059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.669076 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.000 local terms energy: -118.636644 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 832 Temperature: 0.644444 Total energy: -371.957744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970038 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.051 local terms energy: -107.824505 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -25.876 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: 10 ===================================== Write number: 832 Temperature: 0.688889 Total energy: -355.032742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.371771 (E_RNA) where: Base-Base interactions energy: -252.013 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.042 local terms energy: -109.317427 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -27.984 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: 4, replica: 4 ===================================== Write number: 832 Temperature: 0.733333 Total energy: -330.786987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.786987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.842637 (E_RNA) where: Base-Base interactions energy: -243.828 where: short stacking energy: -92.856 Base-Backbone interact. energy: -1.111 local terms energy: -87.008124 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 832 Temperature: 0.777778 Total energy: -310.361934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.361934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.380726 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.359 local terms energy: -87.916402 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 832 Temperature: 0.822222 Total energy: -323.931854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.931854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.125577 (E_RNA) where: Base-Base interactions energy: -232.425 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.428 local terms energy: -91.273287 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -15.816 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: 3 ===================================== Write number: 832 Temperature: 0.866667 Total energy: -320.223461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.223461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.842630 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -96.059 Base-Backbone interact. energy: 0.088 local terms energy: -82.357776 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -18.014 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: 8, replica: 2 ===================================== Write number: 832 Temperature: 0.911111 Total energy: -315.288522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.288522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.456619 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -83.211 Base-Backbone interact. energy: -1.286 local terms energy: -89.995043 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 832 Temperature: 0.955556 Total energy: -272.455183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.455183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.096723 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.963 local terms energy: -82.597529 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 9.642 (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: 7 ===================================== Write number: 832 Temperature: 1.000000 Total energy: -265.293781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.293781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.142307 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.555 local terms energy: -77.337327 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 1.849 (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: 8 ===================================== Write number: 833 Temperature: 0.600000 Total energy: -388.097824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.097824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134180 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.041 local terms energy: -116.967146 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -31.721 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: 833 Temperature: 0.644444 Total energy: -375.055978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.055978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089032 (E_RNA) where: Base-Base interactions energy: -268.261 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.693 local terms energy: -106.135373 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -26.192 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: 833 Temperature: 0.688889 Total energy: -355.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807606 (E_RNA) where: Base-Base interactions energy: -253.666 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.003 local terms energy: -109.139320 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 7.172 (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: 4 ===================================== Write number: 833 Temperature: 0.733333 Total energy: -331.657356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.657356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.657356 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -95.472 Base-Backbone interact. energy: -2.274 local terms energy: -93.727704 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 833 Temperature: 0.777778 Total energy: -317.748696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.748696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.828482 (E_RNA) where: Base-Base interactions energy: -237.594 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.584 local terms energy: -81.221675 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 833 Temperature: 0.822222 Total energy: -328.089031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.089031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.835536 (E_RNA) where: Base-Base interactions energy: -240.920 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.780 local terms energy: -87.135825 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.403 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: 7, replica: 9 ===================================== Write number: 833 Temperature: 0.866667 Total energy: -311.036682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.036682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680606 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.596 local terms energy: -87.480828 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -16.424 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: 2 ===================================== Write number: 833 Temperature: 0.911111 Total energy: -312.504207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.504207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.594846 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.632 local terms energy: -83.588295 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 833 Temperature: 0.955556 Total energy: -272.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.774529 (E_RNA) where: Base-Base interactions energy: -196.652 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.017 local terms energy: -84.483888 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 833 Temperature: 1.000000 Total energy: -276.038116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.038116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.876539 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -73.429 Base-Backbone interact. energy: 0.216 local terms energy: -81.581259 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 1.838 (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: 8 ===================================== Write number: 834 Temperature: 0.600000 Total energy: -385.898117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.898117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.902282 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.278 local terms energy: -117.412166 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -31.397 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: 1 ===================================== Write number: 834 Temperature: 0.644444 Total energy: -377.734947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.734947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.750015 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -108.515 Base-Backbone interact. energy: 0.256 local terms energy: -104.739508 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -25.313 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: 3, replica: 10 ===================================== Write number: 834 Temperature: 0.688889 Total energy: -359.434953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.434953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560078 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.000 local terms energy: -116.952772 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.125 (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: 4 ===================================== Write number: 834 Temperature: 0.733333 Total energy: -338.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026195 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -92.350 Base-Backbone interact. energy: -1.014 local terms energy: -97.514978 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 834 Temperature: 0.777778 Total energy: -338.489963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.489963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.017828 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.181 local terms energy: -90.504177 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.528 (S_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: 834 Temperature: 0.822222 Total energy: -312.729544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.729544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.758308 (E_RNA) where: Base-Base interactions energy: -232.932 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.078 local terms energy: -81.325663 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 834 Temperature: 0.866667 Total energy: -324.734209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.734209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157234 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.215 local terms energy: -86.448875 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 834 Temperature: 0.911111 Total energy: -312.356446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.356446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.572639 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -85.760 Base-Backbone interact. energy: 0.243 local terms energy: -85.687294 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -13.270 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: 9, replica: 5 ===================================== Write number: 834 Temperature: 0.955556 Total energy: -270.482502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.482502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.166286 (E_RNA) where: Base-Base interactions energy: -185.983 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.359 local terms energy: -93.824028 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 9.684 (S_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: 834 Temperature: 1.000000 Total energy: -272.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.051417 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.294 local terms energy: -72.853341 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 1.796 (S_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: 835 Temperature: 0.600000 Total energy: -385.766798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.766798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.904947 (E_RNA) where: Base-Base interactions energy: -271.216 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.001 local terms energy: -114.688375 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -29.567 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: 1 ===================================== Write number: 835 Temperature: 0.644444 Total energy: -378.474930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.474930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550839 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.631 local terms energy: -110.898121 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -24.409 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: 10 ===================================== Write number: 835 Temperature: 0.688889 Total energy: -361.419636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.419636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177680 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.001 local terms energy: -113.977024 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 6.758 (S_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: 835 Temperature: 0.733333 Total energy: -332.418287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.880393 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.342 local terms energy: -100.106161 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -20.617 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: 5, replica: 4 ===================================== Write number: 835 Temperature: 0.777778 Total energy: -334.369740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.369740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.433010 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.963 local terms energy: -95.388424 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 835 Temperature: 0.822222 Total energy: -327.151115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.151115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.522954 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.432 local terms energy: -85.159240 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -13.643 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: 7, replica: 6 ===================================== Write number: 835 Temperature: 0.866667 Total energy: -303.032473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.200449 (E_RNA) where: Base-Base interactions energy: -227.254 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.480 local terms energy: -77.073378 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 835 Temperature: 0.911111 Total energy: -319.222258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.222258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.349823 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -88.251 Base-Backbone interact. energy: -0.789 local terms energy: -85.145340 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -16.447 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: 9, replica: 5 ===================================== Write number: 835 Temperature: 0.955556 Total energy: -262.250817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.250817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.726249 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.210 local terms energy: -83.555617 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 8.475 (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: 7 ===================================== Write number: 835 Temperature: 1.000000 Total energy: -264.807259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.408102 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.312 local terms energy: -73.742863 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 1.601 (S_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: 0.600000 Total energy: -391.605515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773063 (E_RNA) where: Base-Base interactions energy: -272.798 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.435 local terms energy: -118.540207 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -32.405 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: 1 ===================================== Write number: 836 Temperature: 0.644444 Total energy: -370.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.442278 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.268 local terms energy: -103.758957 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -25.293 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: 10 ===================================== Write number: 836 Temperature: 0.688889 Total energy: -354.413533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.413533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.226606 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.002 local terms energy: -110.137999 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -28.763 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: 4, replica: 3 ===================================== Write number: 836 Temperature: 0.733333 Total energy: -336.531586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.214919 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.801 local terms energy: -95.940587 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 836 Temperature: 0.777778 Total energy: -332.300838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334599 (E_RNA) where: Base-Base interactions energy: -244.903 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.521 local terms energy: -87.683744 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 836 Temperature: 0.822222 Total energy: -332.308880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.308880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.415497 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.085 local terms energy: -87.623807 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -19.652 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: 6 ===================================== Write number: 836 Temperature: 0.866667 Total energy: -296.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.111881 (E_RNA) where: Base-Base interactions energy: -219.332 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.122 local terms energy: -79.999922 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 836 Temperature: 0.911111 Total energy: -318.938980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.938980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.184145 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -88.248 Base-Backbone interact. energy: -1.683 local terms energy: -90.656100 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -14.995 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: 836 Temperature: 0.955556 Total energy: -274.946667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.946667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570573 (E_RNA) where: Base-Base interactions energy: -182.341 where: short stacking energy: -70.014 Base-Backbone interact. energy: -0.294 local terms energy: -93.935333 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 1.624 (S_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: 836 Temperature: 1.000000 Total energy: -263.735995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.735995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.958620 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.394 local terms energy: -92.005744 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 8.223 (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: 8 ===================================== Write number: 837 Temperature: 0.600000 Total energy: -389.147814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316524 (E_RNA) where: Base-Base interactions energy: -266.124 where: short stacking energy: -113.363 Base-Backbone interact. energy: -0.615 local terms energy: -122.577558 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.177 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: 837 Temperature: 0.644444 Total energy: -357.168883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.168883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.691509 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.004 local terms energy: -107.520794 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -26.031 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: 3, replica: 1 ===================================== Write number: 837 Temperature: 0.688889 Total energy: -361.929530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.929530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063895 (E_RNA) where: Base-Base interactions energy: -256.834 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.420 local terms energy: -104.809847 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -26.456 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: 2 ===================================== Write number: 837 Temperature: 0.733333 Total energy: -329.661188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.661188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661188 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.620 local terms energy: -84.486243 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 837 Temperature: 0.777778 Total energy: -335.920294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.920294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558901 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -97.925 Base-Backbone interact. energy: 0.493 local terms energy: -86.247768 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -21.006 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: 4 ===================================== Write number: 837 Temperature: 0.822222 Total energy: -331.996252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.996252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.200886 (E_RNA) where: Base-Base interactions energy: -232.495 where: short stacking energy: -89.932 Base-Backbone interact. energy: -1.056 local terms energy: -98.694369 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 837 Temperature: 0.866667 Total energy: -305.360296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.360296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.835690 (E_RNA) where: Base-Base interactions energy: -219.373 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.526 local terms energy: -87.228517 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 837 Temperature: 0.911111 Total energy: -316.448675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.531788 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -86.269 Base-Backbone interact. energy: -1.666 local terms energy: -83.137578 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -18.292 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: 9, replica: 7 ===================================== Write number: 837 Temperature: 0.955556 Total energy: -273.241308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.737537 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -77.083 Base-Backbone interact. energy: 0.582 local terms energy: -82.346463 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -17.271 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: 10, replica: 5 ===================================== Write number: 837 Temperature: 1.000000 Total energy: -253.517408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.517408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.467458 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.474 local terms energy: -88.925829 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 838 Temperature: 0.600000 Total energy: -389.608063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.608063 (E_RNA) where: Base-Base interactions energy: -273.301 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.001 local terms energy: -116.306468 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -32.170 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: 838 Temperature: 0.644444 Total energy: -352.958213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.958213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.087671 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.000 local terms energy: -107.109977 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 838 Temperature: 0.688889 Total energy: -370.533148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.533148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.765634 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.910 local terms energy: -110.400462 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -26.280 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: 2 ===================================== Write number: 838 Temperature: 0.733333 Total energy: -334.800846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.800846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.055306 (E_RNA) where: Base-Base interactions energy: -246.458 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.343 local terms energy: -89.418446 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 838 Temperature: 0.777778 Total energy: -340.144923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.144923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.231223 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.844 local terms energy: -103.984730 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -24.187 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: 3 ===================================== Write number: 838 Temperature: 0.822222 Total energy: -328.866416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.866416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.647722 (E_RNA) where: Base-Base interactions energy: -238.932 where: short stacking energy: -98.463 Base-Backbone interact. energy: -0.086 local terms energy: -90.630080 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.781 (S_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: 838 Temperature: 0.866667 Total energy: -310.731390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.731390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780981 (E_RNA) where: Base-Base interactions energy: -222.750 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.853 local terms energy: -87.178205 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -15.179 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: 6 ===================================== Write number: 838 Temperature: 0.911111 Total energy: -309.897195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.897195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.270063 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -92.877 Base-Backbone interact. energy: -1.128 local terms energy: -85.614164 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 838 Temperature: 0.955556 Total energy: -265.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.488693 (E_RNA) where: Base-Base interactions energy: -183.396 where: short stacking energy: -82.779 Base-Backbone interact. energy: 2.717 local terms energy: -86.809617 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 2.110 (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: 838 Temperature: 1.000000 Total energy: -249.244788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.244788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.305065 (E_RNA) where: Base-Base interactions energy: -178.231 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.361 local terms energy: -79.713243 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 9.060 (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: 8 ===================================== Write number: 839 Temperature: 0.600000 Total energy: -390.281149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.281149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518957 (E_RNA) where: Base-Base interactions energy: -270.448 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.931 local terms energy: -119.139551 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.843 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: 1 ===================================== Write number: 839 Temperature: 0.644444 Total energy: -370.888795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.888795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950708 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -101.239 Base-Backbone interact. energy: 0.103 local terms energy: -113.342352 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -26.277 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: 3, replica: 10 ===================================== Write number: 839 Temperature: 0.688889 Total energy: -344.857454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.857454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.046780 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.001 local terms energy: -101.409310 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -29.801 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: 4, replica: 4 ===================================== Write number: 839 Temperature: 0.733333 Total energy: -341.774296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.774296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.930080 (E_RNA) where: Base-Base interactions energy: -244.821 where: short stacking energy: -99.586 Base-Backbone interact. energy: -0.651 local terms energy: -96.458424 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -22.425 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: 2 ===================================== Write number: 839 Temperature: 0.777778 Total energy: -330.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.096090 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -95.775 Base-Backbone interact. energy: 0.280 local terms energy: -88.898048 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 839 Temperature: 0.822222 Total energy: -328.794895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.794895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.384420 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.581 local terms energy: -87.050003 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -19.698 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: 7, replica: 9 ===================================== Write number: 839 Temperature: 0.866667 Total energy: -313.750180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.750180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.898309 (E_RNA) where: Base-Base interactions energy: -226.188 where: short stacking energy: -88.456 Base-Backbone interact. energy: -1.707 local terms energy: -86.003586 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -17.881 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: 8, replica: 6 ===================================== Write number: 839 Temperature: 0.911111 Total energy: -320.864606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.024220 (E_RNA) where: Base-Base interactions energy: -239.246 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.029 local terms energy: -83.431020 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 839 Temperature: 0.955556 Total energy: -275.999149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.999149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.261846 (E_RNA) where: Base-Base interactions energy: -194.804 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.436 local terms energy: -83.022164 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 2.263 (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: 5 ===================================== Write number: 839 Temperature: 1.000000 Total energy: -247.175595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.175595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.015771 (E_RNA) where: Base-Base interactions energy: -179.112 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.424 local terms energy: -77.691710 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 840 Temperature: 0.600000 Total energy: -391.536584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.536584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.543681 (E_RNA) where: Base-Base interactions energy: -273.734 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.000 local terms energy: -117.964944 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 840 Temperature: 0.644444 Total energy: -374.326187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.326187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.453835 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.441 local terms energy: -115.013953 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -26.145 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: 4 ===================================== Write number: 840 Temperature: 0.688889 Total energy: -348.480742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.480742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.662485 (E_RNA) where: Base-Base interactions energy: -245.234 where: short stacking energy: -90.681 Base-Backbone interact. energy: -1.650 local terms energy: -101.994680 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 840 Temperature: 0.733333 Total energy: -339.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.047821 (E_RNA) where: Base-Base interactions energy: -238.664 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.042 local terms energy: -108.341380 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 7.641 (S_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: 840 Temperature: 0.777778 Total energy: -325.197232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.197232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.838182 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -95.924 Base-Backbone interact. energy: 0.667 local terms energy: -89.480531 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.641 (S_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: 840 Temperature: 0.822222 Total energy: -324.993908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.993908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.173532 (E_RNA) where: Base-Base interactions energy: -239.431 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.532 local terms energy: -85.369678 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 840 Temperature: 0.866667 Total energy: -317.959635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.959635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.029184 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.289 local terms energy: -88.086016 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -16.143 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: 840 Temperature: 0.911111 Total energy: -311.581686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746521 (E_RNA) where: Base-Base interactions energy: -236.017 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.014 local terms energy: -75.933160 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 840 Temperature: 0.955556 Total energy: -244.324259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.324259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.155466 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -80.018 Base-Backbone interact. energy: -0.533 local terms energy: -79.552290 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 840 Temperature: 1.000000 Total energy: -271.881408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.881408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.453277 (E_RNA) where: Base-Base interactions energy: -187.006 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.287 local terms energy: -87.160521 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 2.572 (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: 8 ===================================== Write number: 841 Temperature: 0.600000 Total energy: -392.568163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.568163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.608321 (E_RNA) where: Base-Base interactions energy: -274.965 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.042 local terms energy: -117.601729 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -32.432 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: 1 ===================================== Write number: 841 Temperature: 0.644444 Total energy: -367.793982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.815794 (E_RNA) where: Base-Base interactions energy: -259.819 where: short stacking energy: -99.770 Base-Backbone interact. energy: -1.425 local terms energy: -106.571823 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -24.280 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: 4 ===================================== Write number: 841 Temperature: 0.688889 Total energy: -351.985810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.985810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.985810 (E_RNA) where: Base-Base interactions energy: -250.139 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.934 local terms energy: -100.912969 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -24.337 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: 4, replica: 10 ===================================== Write number: 841 Temperature: 0.733333 Total energy: -349.672581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.672581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.407343 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.007 local terms energy: -108.246885 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 6.735 (S_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: 841 Temperature: 0.777778 Total energy: -329.031509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.031509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.610022 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -97.204 Base-Backbone interact. energy: -0.505 local terms energy: -81.385593 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -16.985 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: 6, replica: 9 ===================================== Write number: 841 Temperature: 0.822222 Total energy: -329.170096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.170096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.335077 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.756 local terms energy: -93.724184 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -17.238 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: 2 ===================================== Write number: 841 Temperature: 0.866667 Total energy: -319.265471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.265471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777535 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.357 local terms energy: -82.021663 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 841 Temperature: 0.911111 Total energy: -308.912800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.912800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.297228 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.841 local terms energy: -84.669216 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 841 Temperature: 0.955556 Total energy: -246.173484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.173484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815747 (E_RNA) where: Base-Base interactions energy: -178.782 where: short stacking energy: -77.037 Base-Backbone interact. energy: -1.205 local terms energy: -81.188505 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 14.642 (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: 7 ===================================== Write number: 841 Temperature: 1.000000 Total energy: -273.590723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.590723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.236154 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.231 local terms energy: -87.687048 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -20.484 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: 1, replica: 1 ===================================== Write number: 842 Temperature: 0.600000 Total energy: -369.127882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.127882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.482286 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -102.851 Base-Backbone interact. energy: -1.350 local terms energy: -106.061527 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -24.429 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: 2, replica: 8 ===================================== Write number: 842 Temperature: 0.644444 Total energy: -385.577988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684823 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.011 local terms energy: -115.137886 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 842 Temperature: 0.688889 Total energy: -354.979413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.979413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041301 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -95.729 Base-Backbone interact. energy: -0.860 local terms energy: -100.451141 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -22.072 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: 10 ===================================== Write number: 842 Temperature: 0.733333 Total energy: -353.806548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.806548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.119182 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.088 local terms energy: -109.567636 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 6.313 (S_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: 842 Temperature: 0.777778 Total energy: -331.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.321803 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.612 local terms energy: -84.190593 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.844 (S_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: 842 Temperature: 0.822222 Total energy: -318.632243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.632243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.912903 (E_RNA) where: Base-Base interactions energy: -228.716 where: short stacking energy: -90.257 Base-Backbone interact. energy: -1.500 local terms energy: -88.697262 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -15.124 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: 7, replica: 2 ===================================== Write number: 842 Temperature: 0.866667 Total energy: -322.828281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.831282 (E_RNA) where: Base-Base interactions energy: -235.919 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.578 local terms energy: -86.335056 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -15.134 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: 6 ===================================== Write number: 842 Temperature: 0.911111 Total energy: -303.433707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.433707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666357 (E_RNA) where: Base-Base interactions energy: -224.062 where: short stacking energy: -88.923 Base-Backbone interact. energy: 1.194 local terms energy: -82.205849 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 842 Temperature: 0.955556 Total energy: -271.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289863 (E_RNA) where: Base-Base interactions energy: -194.091 where: short stacking energy: -80.940 Base-Backbone interact. energy: 1.587 local terms energy: -80.786315 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 1.635 (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: 842 Temperature: 1.000000 Total energy: -244.163588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.163588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.312127 (E_RNA) where: Base-Base interactions energy: -170.937 where: short stacking energy: -73.731 Base-Backbone interact. energy: -1.113 local terms energy: -85.511388 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 13.149 (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: 1 ===================================== Write number: 843 Temperature: 0.600000 Total energy: -372.778167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.778167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.794079 (E_RNA) where: Base-Base interactions energy: -267.076 where: short stacking energy: -104.463 Base-Backbone interact. energy: 1.242 local terms energy: -106.959704 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -25.085 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: 8 ===================================== Write number: 843 Temperature: 0.644444 Total energy: -383.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.435683 (E_RNA) where: Base-Base interactions energy: -268.903 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.041 local terms energy: -114.681438 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 843 Temperature: 0.688889 Total energy: -359.223165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.223165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.303673 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -97.197 Base-Backbone interact. energy: -1.236 local terms energy: -108.777661 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -24.346 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: 10 ===================================== Write number: 843 Temperature: 0.733333 Total energy: -349.232970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.232970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.610251 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.001 local terms energy: -108.650733 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 7.377 (S_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: 843 Temperature: 0.777778 Total energy: -326.613036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.613036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.273424 (E_RNA) where: Base-Base interactions energy: -234.385 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.356 local terms energy: -92.532373 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.660 (S_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: 843 Temperature: 0.822222 Total energy: -332.706327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.706327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.781388 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.583 local terms energy: -84.612132 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -16.653 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: 9 ===================================== Write number: 843 Temperature: 0.866667 Total energy: -315.907499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.907499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.200594 (E_RNA) where: Base-Base interactions energy: -225.108 where: short stacking energy: -85.340 Base-Backbone interact. energy: -0.058 local terms energy: -91.034504 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -12.641 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: 6 ===================================== Write number: 843 Temperature: 0.911111 Total energy: -318.798181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.798181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.862830 (E_RNA) where: Base-Base interactions energy: -230.692 where: short stacking energy: -93.848 Base-Backbone interact. energy: 0.413 local terms energy: -88.583909 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -17.112 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: 7 ===================================== Write number: 843 Temperature: 0.955556 Total energy: -280.945609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.945609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.119833 (E_RNA) where: Base-Base interactions energy: -193.015 where: short stacking energy: -85.144 Base-Backbone interact. energy: -0.236 local terms energy: -89.868652 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 2.174 (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: 5 ===================================== Write number: 843 Temperature: 1.000000 Total energy: -252.053480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.053480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.603394 (E_RNA) where: Base-Base interactions energy: -175.230 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.539 local terms energy: -84.833922 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 8.550 (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: 8 ===================================== Write number: 844 Temperature: 0.600000 Total energy: -387.370085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.370085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.460779 (E_RNA) where: Base-Base interactions energy: -272.829 where: short stacking energy: -119.208 Base-Backbone interact. energy: -1.239 local terms energy: -113.393550 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -31.470 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: 1 ===================================== Write number: 844 Temperature: 0.644444 Total energy: -366.460584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.460584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.460584 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.492 local terms energy: -99.259630 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -23.977 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: 4 ===================================== Write number: 844 Temperature: 0.688889 Total energy: -356.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.740958 (E_RNA) where: Base-Base interactions energy: -252.448 where: short stacking energy: -96.978 Base-Backbone interact. energy: -1.322 local terms energy: -103.093815 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 844 Temperature: 0.733333 Total energy: -342.115809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.115809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.220423 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.161 local terms energy: -104.404692 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 7.105 (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: 2 ===================================== Write number: 844 Temperature: 0.777778 Total energy: -336.784593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.784593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.886983 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.870 local terms energy: -85.310515 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -13.330 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: 3 ===================================== Write number: 844 Temperature: 0.822222 Total energy: -333.592202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.592202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.064468 (E_RNA) where: Base-Base interactions energy: -233.807 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.452 local terms energy: -99.805653 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -20.622 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: 7, replica: 6 ===================================== Write number: 844 Temperature: 0.866667 Total energy: -318.426292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.844571 (E_RNA) where: Base-Base interactions energy: -240.349 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.195 local terms energy: -78.579510 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 844 Temperature: 0.911111 Total energy: -315.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.484018 (E_RNA) where: Base-Base interactions energy: -227.088 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.443 local terms energy: -87.953445 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -18.533 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: 7 ===================================== Write number: 844 Temperature: 0.955556 Total energy: -282.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.601805 (E_RNA) where: Base-Base interactions energy: -188.835 where: short stacking energy: -77.891 Base-Backbone interact. energy: -0.029 local terms energy: -97.738121 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 3.696 (S_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: 1.000000 Total energy: -258.075905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.042103 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.470 local terms energy: -86.395846 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 8.966 (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: 8 ===================================== Write number: 845 Temperature: 0.600000 Total energy: -382.245774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.245774 (E_RNA) where: Base-Base interactions energy: -271.146 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.528 local terms energy: -110.571432 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -31.071 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: 4 ===================================== Write number: 845 Temperature: 0.644444 Total energy: -356.522502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.522502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.554005 (E_RNA) where: Base-Base interactions energy: -251.467 where: short stacking energy: -99.785 Base-Backbone interact. energy: -1.091 local terms energy: -103.995168 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -24.387 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: 845 Temperature: 0.688889 Total energy: -369.780230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.780230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.926045 (E_RNA) where: Base-Base interactions energy: -268.702 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.789 local terms energy: -100.435134 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -24.691 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: 2 ===================================== Write number: 845 Temperature: 0.733333 Total energy: -337.899586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.899586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.397951 (E_RNA) where: Base-Base interactions energy: -250.136 where: short stacking energy: -98.382 Base-Backbone interact. energy: 0.045 local terms energy: -88.307227 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -15.621 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: 5, replica: 10 ===================================== Write number: 845 Temperature: 0.777778 Total energy: -349.704878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.704878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.354317 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.006 local terms energy: -113.618014 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 7.649 (S_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: 845 Temperature: 0.822222 Total energy: -314.142798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.142798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.202298 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -88.868 Base-Backbone interact. energy: 0.427 local terms energy: -88.326228 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 845 Temperature: 0.866667 Total energy: -334.682218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.682218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.327486 (E_RNA) where: Base-Base interactions energy: -244.850 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.845 local terms energy: -89.632153 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -20.384 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: 9 ===================================== Write number: 845 Temperature: 0.911111 Total energy: -318.903824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.903824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.077878 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.493 local terms energy: -86.439683 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -14.529 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: 9, replica: 7 ===================================== Write number: 845 Temperature: 0.955556 Total energy: -286.893328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.893328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.049318 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.217 local terms energy: -93.182943 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 2.156 (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: 845 Temperature: 1.000000 Total energy: -247.309861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.309861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.661118 (E_RNA) where: Base-Base interactions energy: -178.108 where: short stacking energy: -75.945 Base-Backbone interact. energy: -0.495 local terms energy: -77.058061 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -13.391 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: 8 ===================================== Write number: 846 Temperature: 0.600000 Total energy: -386.537386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.537386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617276 (E_RNA) where: Base-Base interactions energy: -273.519 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.001 local terms energy: -113.298239 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 846 Temperature: 0.644444 Total energy: -352.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.644319 (E_RNA) where: Base-Base interactions energy: -246.546 where: short stacking energy: -92.454 Base-Backbone interact. energy: -1.469 local terms energy: -105.094623 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 846 Temperature: 0.688889 Total energy: -369.537743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568834 (E_RNA) where: Base-Base interactions energy: -266.530 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.555 local terms energy: -102.483339 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -25.588 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: 2 ===================================== Write number: 846 Temperature: 0.733333 Total energy: -335.839159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.983924 (E_RNA) where: Base-Base interactions energy: -249.494 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.606 local terms energy: -85.883488 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -15.544 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: 10 ===================================== Write number: 846 Temperature: 0.777778 Total energy: -348.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.988399 (E_RNA) where: Base-Base interactions energy: -245.811 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.575 local terms energy: -109.941555 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 846 Temperature: 0.822222 Total energy: -320.392691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.765932 (E_RNA) where: Base-Base interactions energy: -223.920 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.634 local terms energy: -97.015549 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 846 Temperature: 0.866667 Total energy: -318.691614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.691614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.753616 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.364 local terms energy: -86.887083 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -14.125 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: 3 ===================================== Write number: 846 Temperature: 0.911111 Total energy: -324.761758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529930 (E_RNA) where: Base-Base interactions energy: -239.251 where: short stacking energy: -96.281 Base-Backbone interact. energy: -0.590 local terms energy: -85.689283 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.768 (S_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: 846 Temperature: 0.955556 Total energy: -278.060587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.060587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362820 (E_RNA) where: Base-Base interactions energy: -191.662 where: short stacking energy: -85.155 Base-Backbone interact. energy: 1.906 local terms energy: -89.607316 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 1.302 (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: 846 Temperature: 1.000000 Total energy: -251.364612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.364612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.312295 (E_RNA) where: Base-Base interactions energy: -178.641 where: short stacking energy: -74.878 Base-Backbone interact. energy: 0.768 local terms energy: -83.948527 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 847 Temperature: 0.600000 Total energy: -393.434657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.434657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.434657 (E_RNA) where: Base-Base interactions energy: -280.580 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.537 local terms energy: -112.432011 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 847 Temperature: 0.644444 Total energy: -377.658755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.692156 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.891 local terms energy: -109.814637 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.031 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: 4 ===================================== Write number: 847 Temperature: 0.688889 Total energy: -348.677054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.722352 (E_RNA) where: Base-Base interactions energy: -247.333 where: short stacking energy: -95.523 Base-Backbone interact. energy: -0.920 local terms energy: -100.469277 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -21.920 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: 10 ===================================== Write number: 847 Temperature: 0.733333 Total energy: -353.361842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.361842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400314 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.161 local terms energy: -109.791702 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 8.038 (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: 2 ===================================== Write number: 847 Temperature: 0.777778 Total energy: -336.303552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.303552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.411321 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.874 local terms energy: -95.160686 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -17.334 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: 6, replica: 9 ===================================== Write number: 847 Temperature: 0.822222 Total energy: -330.058041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.058041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.149804 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.479 local terms energy: -89.016432 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -15.794 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: 6 ===================================== Write number: 847 Temperature: 0.866667 Total energy: -313.481425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700534 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -84.836 Base-Backbone interact. energy: 1.589 local terms energy: -86.497687 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.219 (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: 3 ===================================== Write number: 847 Temperature: 0.911111 Total energy: -321.748946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.748946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.492411 (E_RNA) where: Base-Base interactions energy: -230.976 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.448 local terms energy: -92.342281 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 847 Temperature: 0.955556 Total energy: -277.836737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.836737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.084148 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.237 local terms energy: -86.292386 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 1.247 (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: 847 Temperature: 1.000000 Total energy: -244.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.817816 (E_RNA) where: Base-Base interactions energy: -166.239 where: short stacking energy: -74.281 Base-Backbone interact. energy: 0.066 local terms energy: -88.645030 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 9.964 (S_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: 848 Temperature: 0.600000 Total energy: -384.025230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025230 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.042 local terms energy: -113.940694 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 848 Temperature: 0.644444 Total energy: -374.953140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.984603 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.498 local terms energy: -105.058138 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -25.375 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: 4 ===================================== Write number: 848 Temperature: 0.688889 Total energy: -348.845585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.845585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937194 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -91.742 Base-Backbone interact. energy: -1.018 local terms energy: -105.187705 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 848 Temperature: 0.733333 Total energy: -346.023216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.023216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.850691 (E_RNA) where: Base-Base interactions energy: -251.512 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.002 local terms energy: -101.532695 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 848 Temperature: 0.777778 Total energy: -340.538568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.538568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.572448 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.497 local terms energy: -98.129498 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -17.142 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: 6, replica: 2 ===================================== Write number: 848 Temperature: 0.822222 Total energy: -336.869756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.942218 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -93.767 Base-Backbone interact. energy: 0.305 local terms energy: -92.044912 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -16.188 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: 6 ===================================== Write number: 848 Temperature: 0.866667 Total energy: -321.072861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.072861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.303797 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.037 local terms energy: -88.138904 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 848 Temperature: 0.911111 Total energy: -315.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644992 (E_RNA) where: Base-Base interactions energy: -234.573 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.464 local terms energy: -81.960632 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 848 Temperature: 0.955556 Total energy: -259.326113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.326113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.892224 (E_RNA) where: Base-Base interactions energy: -183.222 where: short stacking energy: -84.401 Base-Backbone interact. energy: -0.156 local terms energy: -90.751971 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 14.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 848 Temperature: 1.000000 Total energy: -280.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935730 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.336 local terms energy: -91.183620 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 2.141 (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: 8 ===================================== Write number: 849 Temperature: 0.600000 Total energy: -390.204778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.204778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239257 (E_RNA) where: Base-Base interactions energy: -279.393 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.001 local terms energy: -111.096498 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 849 Temperature: 0.644444 Total energy: -355.680531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755887 (E_RNA) where: Base-Base interactions energy: -254.254 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.165 local terms energy: -101.611426 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 849 Temperature: 0.688889 Total energy: -368.416980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.416980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527798 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.775 local terms energy: -101.430746 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -24.391 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: 849 Temperature: 0.733333 Total energy: -354.311371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.529108 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.000 local terms energy: -111.818416 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 849 Temperature: 0.777778 Total energy: -330.294683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.294683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.408779 (E_RNA) where: Base-Base interactions energy: -238.234 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.907 local terms energy: -91.266941 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -16.359 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: 6 ===================================== Write number: 849 Temperature: 0.822222 Total energy: -320.093534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.093534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.283533 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.017 local terms energy: -90.220810 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.190 (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: 849 Temperature: 0.866667 Total energy: -331.749896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.749896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.883741 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -90.116 Base-Backbone interact. energy: -1.321 local terms energy: -86.881959 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 849 Temperature: 0.911111 Total energy: -320.953515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.953515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.627802 (E_RNA) where: Base-Base interactions energy: -232.874 where: short stacking energy: -94.489 Base-Backbone interact. energy: 0.304 local terms energy: -89.694139 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 849 Temperature: 0.955556 Total energy: -251.232191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.232191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.959572 (E_RNA) where: Base-Base interactions energy: -175.422 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.580 local terms energy: -89.165935 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 849 Temperature: 1.000000 Total energy: -269.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.656915 (E_RNA) where: Base-Base interactions energy: -188.683 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.217 local terms energy: -81.756071 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 1.349 (S_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: 850 Temperature: 0.600000 Total energy: -391.958852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958852 (E_RNA) where: Base-Base interactions energy: -273.508 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.041 local terms energy: -118.409032 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -31.173 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: 4 ===================================== Write number: 850 Temperature: 0.644444 Total energy: -350.827862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.827862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.891337 (E_RNA) where: Base-Base interactions energy: -254.244 where: short stacking energy: -97.854 Base-Backbone interact. energy: -1.001 local terms energy: -95.857230 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 850 Temperature: 0.688889 Total energy: -375.284722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.379996 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.914 local terms energy: -105.523113 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -26.934 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: 10 ===================================== Write number: 850 Temperature: 0.733333 Total energy: -355.827375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.816768 (E_RNA) where: Base-Base interactions energy: -245.328 where: short stacking energy: -114.064 Base-Backbone interact. energy: -0.609 local terms energy: -116.904821 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 850 Temperature: 0.777778 Total energy: -328.260437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.269089 (E_RNA) where: Base-Base interactions energy: -239.908 where: short stacking energy: -91.833 Base-Backbone interact. energy: -0.544 local terms energy: -87.816791 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -18.525 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: 6, replica: 6 ===================================== Write number: 850 Temperature: 0.822222 Total energy: -328.596759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.029521 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.613 local terms energy: -85.042078 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 850 Temperature: 0.866667 Total energy: -326.114752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.114752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853806 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -90.207 Base-Backbone interact. energy: -0.798 local terms energy: -90.488326 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.739 (S_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: 850 Temperature: 0.911111 Total energy: -323.442752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.442752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.592865 (E_RNA) where: Base-Base interactions energy: -235.142 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.686 local terms energy: -87.764859 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -13.043 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: 9, replica: 7 ===================================== Write number: 850 Temperature: 0.955556 Total energy: -271.651011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.651011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.525530 (E_RNA) where: Base-Base interactions energy: -179.985 where: short stacking energy: -82.072 Base-Backbone interact. energy: 0.608 local terms energy: -95.148361 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 2.875 (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: 850 Temperature: 1.000000 Total energy: -248.462510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.462510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.074852 (E_RNA) where: Base-Base interactions energy: -172.451 where: short stacking energy: -75.336 Base-Backbone interact. energy: -0.533 local terms energy: -83.438476 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 6.612 (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: 8 ===================================== Write number: 851 Temperature: 0.600000 Total energy: -393.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.302288 (E_RNA) where: Base-Base interactions energy: -275.203 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.211 local terms energy: -117.887781 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -32.340 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: 851 Temperature: 0.644444 Total energy: -372.612857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.612857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.679716 (E_RNA) where: Base-Base interactions energy: -265.184 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.753 local terms energy: -106.742522 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -24.888 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: 4 ===================================== Write number: 851 Temperature: 0.688889 Total energy: -349.274423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.274423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322555 (E_RNA) where: Base-Base interactions energy: -254.352 where: short stacking energy: -93.563 Base-Backbone interact. energy: -1.565 local terms energy: -93.848686 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 851 Temperature: 0.733333 Total energy: -349.743129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.743129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.527320 (E_RNA) where: Base-Base interactions energy: -251.336 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.496 local terms energy: -106.243162 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 851 Temperature: 0.777778 Total energy: -321.114682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.114682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.155791 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.318 local terms energy: -92.505273 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -15.183 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: 3 ===================================== Write number: 851 Temperature: 0.822222 Total energy: -318.337323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.337323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.331373 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.226 local terms energy: -91.293745 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.994 (S_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: 851 Temperature: 0.866667 Total energy: -322.256903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.256903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.335908 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -90.548 Base-Backbone interact. energy: 0.386 local terms energy: -89.262716 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 851 Temperature: 0.911111 Total energy: -326.869029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.869029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.283591 (E_RNA) where: Base-Base interactions energy: -238.445 where: short stacking energy: -92.659 Base-Backbone interact. energy: 0.565 local terms energy: -89.403816 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -13.362 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: 7 ===================================== Write number: 851 Temperature: 0.955556 Total energy: -269.973013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045386 (E_RNA) where: Base-Base interactions energy: -187.741 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.527 local terms energy: -84.777374 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 3.072 (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: 5 ===================================== Write number: 851 Temperature: 1.000000 Total energy: -244.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.735686 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -77.679 Base-Backbone interact. energy: 0.381 local terms energy: -83.361968 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 852 Temperature: 0.600000 Total energy: -376.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907051 (E_RNA) where: Base-Base interactions energy: -265.133 where: short stacking energy: -100.552 Base-Backbone interact. energy: -1.079 local terms energy: -110.695441 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -26.460 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: 8 ===================================== Write number: 852 Temperature: 0.644444 Total energy: -387.558120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.558120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.757464 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.000 local terms energy: -114.304114 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.199 (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: 10 ===================================== Write number: 852 Temperature: 0.688889 Total energy: -362.360584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032688 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.006 local terms energy: -118.642945 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 852 Temperature: 0.733333 Total energy: -342.699403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.699403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.775963 (E_RNA) where: Base-Base interactions energy: -246.167 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.992 local terms energy: -95.616835 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -20.912 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: 9 ===================================== Write number: 852 Temperature: 0.777778 Total energy: -336.308320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.308320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.380141 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.726 local terms energy: -95.915168 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 852 Temperature: 0.822222 Total energy: -328.544252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.131031 (E_RNA) where: Base-Base interactions energy: -239.179 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.157 local terms energy: -90.461147 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 852 Temperature: 0.866667 Total energy: -320.590171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.590171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.859006 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -94.688 Base-Backbone interact. energy: -0.607 local terms energy: -84.965004 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -15.477 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: 6 ===================================== Write number: 852 Temperature: 0.911111 Total energy: -321.722845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.722845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.994365 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -95.061 Base-Backbone interact. energy: 0.243 local terms energy: -88.504944 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -14.814 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: 7 ===================================== Write number: 852 Temperature: 0.955556 Total energy: -273.017151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.017151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.604491 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -86.974 Base-Backbone interact. energy: 0.838 local terms energy: -89.180840 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 6.587 (S_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: 852 Temperature: 1.000000 Total energy: -265.909139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.909139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.117624 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -78.301 Base-Backbone interact. energy: -1.949 local terms energy: -84.856003 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 853 Temperature: 0.600000 Total energy: -380.574701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599922 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.712 local terms energy: -113.193688 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 853 Temperature: 0.644444 Total energy: -388.406965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.406965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647886 (E_RNA) where: Base-Base interactions energy: -275.536 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.210 local terms energy: -112.902182 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -32.362 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: 10 ===================================== Write number: 853 Temperature: 0.688889 Total energy: -356.630449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.630449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.827401 (E_RNA) where: Base-Base interactions energy: -258.881 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.006 local terms energy: -105.028085 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 853 Temperature: 0.733333 Total energy: -345.122021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.138377 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.511 local terms energy: -98.525729 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -22.460 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: 9 ===================================== Write number: 853 Temperature: 0.777778 Total energy: -319.150677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.229435 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -91.272 Base-Backbone interact. energy: -1.069 local terms energy: -82.348624 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -16.320 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: 2 ===================================== Write number: 853 Temperature: 0.822222 Total energy: -338.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.247946 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -92.692 Base-Backbone interact. energy: -0.552 local terms energy: -92.942932 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -13.075 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: 3 ===================================== Write number: 853 Temperature: 0.866667 Total energy: -323.625747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.628195 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.822 local terms energy: -86.815421 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 853 Temperature: 0.911111 Total energy: -314.074460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.074460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.447353 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -93.357 Base-Backbone interact. energy: -0.993 local terms energy: -82.008615 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -16.101 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: 7 ===================================== Write number: 853 Temperature: 0.955556 Total energy: -282.115414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.115414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.738202 (E_RNA) where: Base-Base interactions energy: -193.400 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.146 local terms energy: -91.192834 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 2.623 (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: 5 ===================================== Write number: 853 Temperature: 1.000000 Total energy: -260.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014433 (E_RNA) where: Base-Base interactions energy: -184.281 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.706 local terms energy: -85.406969 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 854 Temperature: 0.600000 Total energy: -389.191672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.191672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.372613 (E_RNA) where: Base-Base interactions energy: -271.867 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.003 local terms energy: -117.503091 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -32.277 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: 1 ===================================== Write number: 854 Temperature: 0.644444 Total energy: -374.013470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.062430 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.882 local terms energy: -109.276584 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.060 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: 10 ===================================== Write number: 854 Temperature: 0.688889 Total energy: -356.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.761558 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.047 local terms energy: -111.650770 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -31.378 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: 4, replica: 4 ===================================== Write number: 854 Temperature: 0.733333 Total energy: -351.332371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.332371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.354057 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.357 local terms energy: -102.705920 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -21.421 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: 5, replica: 2 ===================================== Write number: 854 Temperature: 0.777778 Total energy: -328.658596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.773554 (E_RNA) where: Base-Base interactions energy: -245.546 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.754 local terms energy: -82.473144 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -9.619 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: 6, replica: 9 ===================================== Write number: 854 Temperature: 0.822222 Total energy: -336.277732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.277732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.279338 (E_RNA) where: Base-Base interactions energy: -242.937 where: short stacking energy: -93.312 Base-Backbone interact. energy: 0.379 local terms energy: -93.721131 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -18.189 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: 3 ===================================== Write number: 854 Temperature: 0.866667 Total energy: -323.262591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.262591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.958920 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.567 local terms energy: -82.775957 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.696 (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: 6 ===================================== Write number: 854 Temperature: 0.911111 Total energy: -317.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.519767 (E_RNA) where: Base-Base interactions energy: -235.997 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.024 local terms energy: -81.499250 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -16.922 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: 7 ===================================== Write number: 854 Temperature: 0.955556 Total energy: -273.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.186361 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -81.763 Base-Backbone interact. energy: 0.637 local terms energy: -89.954276 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 2.384 (S_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: 854 Temperature: 1.000000 Total energy: -267.189266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.189266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.594598 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -77.033 Base-Backbone interact. energy: -1.119 local terms energy: -96.516437 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 855 Temperature: 0.600000 Total energy: -385.397197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.479086 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.279 local terms energy: -116.564953 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 855 Temperature: 0.644444 Total energy: -377.844523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.844523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.896305 (E_RNA) where: Base-Base interactions energy: -268.138 where: short stacking energy: -106.015 Base-Backbone interact. energy: -1.249 local terms energy: -108.509512 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -24.242 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: 10 ===================================== Write number: 855 Temperature: 0.688889 Total energy: -358.205273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.141801 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.665 local terms energy: -114.454225 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 6.937 (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: 4 ===================================== Write number: 855 Temperature: 0.733333 Total energy: -346.016432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.016432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.078096 (E_RNA) where: Base-Base interactions energy: -251.221 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.781 local terms energy: -94.075967 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -22.732 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: 2 ===================================== Write number: 855 Temperature: 0.777778 Total energy: -315.810828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.810828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.997691 (E_RNA) where: Base-Base interactions energy: -230.575 where: short stacking energy: -87.201 Base-Backbone interact. energy: -1.125 local terms energy: -84.297785 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -11.222 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: 855 Temperature: 0.822222 Total energy: -329.729902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.729902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.849868 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.974 local terms energy: -91.632202 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -16.994 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: 3 ===================================== Write number: 855 Temperature: 0.866667 Total energy: -323.742220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.742220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.356601 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.329 local terms energy: -88.688381 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 855 Temperature: 0.911111 Total energy: -313.528386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.528386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.694624 (E_RNA) where: Base-Base interactions energy: -227.727 where: short stacking energy: -91.105 Base-Backbone interact. energy: -0.078 local terms energy: -86.481980 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 855 Temperature: 0.955556 Total energy: -274.189095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.189095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.098916 (E_RNA) where: Base-Base interactions energy: -185.342 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.459 local terms energy: -90.298078 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 1.910 (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: 5 ===================================== Write number: 855 Temperature: 1.000000 Total energy: -267.519113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.519113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.513718 (E_RNA) where: Base-Base interactions energy: -189.623 where: short stacking energy: -84.774 Base-Backbone interact. energy: 1.260 local terms energy: -88.714390 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 8.995 (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: 8 ===================================== Write number: 856 Temperature: 0.600000 Total energy: -386.506353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.726721 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.412 local terms energy: -120.225599 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 856 Temperature: 0.644444 Total energy: -369.638529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.638529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.638529 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -98.833 Base-Backbone interact. energy: -0.756 local terms energy: -108.648618 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 856 Temperature: 0.688889 Total energy: -354.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.198697 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -95.896 Base-Backbone interact. energy: -1.288 local terms energy: -102.701841 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 856 Temperature: 0.733333 Total energy: -351.889711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048848 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.001 local terms energy: -112.203813 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 856 Temperature: 0.777778 Total energy: -325.220962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.220962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.283016 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.761 local terms energy: -88.501231 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -14.416 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: 856 Temperature: 0.822222 Total energy: -323.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.802254 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.430 local terms energy: -85.337212 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -10.778 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: 3 ===================================== Write number: 856 Temperature: 0.866667 Total energy: -313.664590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.664590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.472316 (E_RNA) where: Base-Base interactions energy: -223.237 where: short stacking energy: -83.650 Base-Backbone interact. energy: -0.147 local terms energy: -91.772314 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.808 (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: 6 ===================================== Write number: 856 Temperature: 0.911111 Total energy: -293.974171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.974171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.215600 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.251 local terms energy: -75.472592 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -13.848 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: 7 ===================================== Write number: 856 Temperature: 0.955556 Total energy: -269.792987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.792987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.926949 (E_RNA) where: Base-Base interactions energy: -189.855 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.186 local terms energy: -82.886470 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 3.134 (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: 5 ===================================== Write number: 856 Temperature: 1.000000 Total energy: -265.657400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.728854 (E_RNA) where: Base-Base interactions energy: -190.041 where: short stacking energy: -77.727 Base-Backbone interact. energy: -0.584 local terms energy: -86.345294 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 857 Temperature: 0.600000 Total energy: -385.533090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.533090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.603536 (E_RNA) where: Base-Base interactions energy: -272.034 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.281 local terms energy: -114.471670 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 857 Temperature: 0.644444 Total energy: -369.315989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.365502 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.903 local terms energy: -105.944351 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -24.053 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: 4 ===================================== Write number: 857 Temperature: 0.688889 Total energy: -351.645074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.645074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.818356 (E_RNA) where: Base-Base interactions energy: -246.599 where: short stacking energy: -101.039 Base-Backbone interact. energy: -1.162 local terms energy: -104.057098 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -24.652 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: 857 Temperature: 0.733333 Total energy: -360.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.873364 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.084 local terms energy: -111.971073 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 857 Temperature: 0.777778 Total energy: -331.962431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.962431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.962431 (E_RNA) where: Base-Base interactions energy: -239.391 where: short stacking energy: -90.412 Base-Backbone interact. energy: 0.195 local terms energy: -92.767063 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -15.833 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: 857 Temperature: 0.822222 Total energy: -323.401118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.401118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.406140 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.759 local terms energy: -92.678440 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 857 Temperature: 0.866667 Total energy: -321.788055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.788055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942503 (E_RNA) where: Base-Base interactions energy: -240.046 where: short stacking energy: -86.783 Base-Backbone interact. energy: -1.407 local terms energy: -80.489124 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -7.658 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: 8, replica: 6 ===================================== Write number: 857 Temperature: 0.911111 Total energy: -288.546899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.546899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.079135 (E_RNA) where: Base-Base interactions energy: -210.627 where: short stacking energy: -77.932 Base-Backbone interact. energy: -0.683 local terms energy: -77.768549 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.532 (S_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: 857 Temperature: 0.955556 Total energy: -277.740019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.740019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.558993 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.231 local terms energy: -96.979139 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 1.819 (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: 5 ===================================== Write number: 857 Temperature: 1.000000 Total energy: -259.643237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.643237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.074984 (E_RNA) where: Base-Base interactions energy: -180.555 where: short stacking energy: -79.914 Base-Backbone interact. energy: -1.488 local terms energy: -86.776365 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 858 Temperature: 0.600000 Total energy: -383.539584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.539584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539584 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.005 local terms energy: -114.998324 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 858 Temperature: 0.644444 Total energy: -366.943905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.943905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012393 (E_RNA) where: Base-Base interactions energy: -263.262 where: short stacking energy: -99.380 Base-Backbone interact. energy: -0.602 local terms energy: -103.148404 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.918 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: 10 ===================================== Write number: 858 Temperature: 0.688889 Total energy: -354.583167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.087755 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.026 local terms energy: -111.819419 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 6.505 (S_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: 858 Temperature: 0.733333 Total energy: -349.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.488646 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -96.222 Base-Backbone interact. energy: -1.093 local terms energy: -106.103130 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 858 Temperature: 0.777778 Total energy: -327.867375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648745 (E_RNA) where: Base-Base interactions energy: -239.989 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.735 local terms energy: -88.971488 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 858 Temperature: 0.822222 Total energy: -317.971830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.971830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.052251 (E_RNA) where: Base-Base interactions energy: -236.692 where: short stacking energy: -89.341 Base-Backbone interact. energy: 0.303 local terms energy: -81.853453 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.080 (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: 2 ===================================== Write number: 858 Temperature: 0.866667 Total energy: -335.305253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.305253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.339297 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.562 local terms energy: -89.351931 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -12.716 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: 858 Temperature: 0.911111 Total energy: -300.702465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.702465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745933 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.111 local terms energy: -72.380870 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 858 Temperature: 0.955556 Total energy: -269.961600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.961600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.853148 (E_RNA) where: Base-Base interactions energy: -190.966 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.564 local terms energy: -81.323194 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 2.892 (S_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: 858 Temperature: 1.000000 Total energy: -253.332636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.332636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.785130 (E_RNA) where: Base-Base interactions energy: -175.749 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.949 local terms energy: -85.253646 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 859 Temperature: 0.600000 Total energy: -390.753488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.753488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.869270 (E_RNA) where: Base-Base interactions energy: -276.074 where: short stacking energy: -120.862 Base-Backbone interact. energy: -0.300 local terms energy: -115.030927 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 859 Temperature: 0.644444 Total energy: -373.825936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.825936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847140 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.877 local terms energy: -107.249336 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -24.982 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: 10 ===================================== Write number: 859 Temperature: 0.688889 Total energy: -357.748598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.748598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.241315 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.000 local terms energy: -113.249814 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 859 Temperature: 0.733333 Total energy: -337.094010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.094010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874148 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -97.716 Base-Backbone interact. energy: -1.499 local terms energy: -92.774242 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 859 Temperature: 0.777778 Total energy: -340.053635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.053635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.109129 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -97.965 Base-Backbone interact. energy: 0.232 local terms energy: -96.337549 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -22.199 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: 2 ===================================== Write number: 859 Temperature: 0.822222 Total energy: -335.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579696 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -96.888 Base-Backbone interact. energy: 0.374 local terms energy: -82.475158 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -12.788 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: 7, replica: 9 ===================================== Write number: 859 Temperature: 0.866667 Total energy: -319.490867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.656303 (E_RNA) where: Base-Base interactions energy: -230.690 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.983 local terms energy: -87.996757 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.165 (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: 6 ===================================== Write number: 859 Temperature: 0.911111 Total energy: -309.262484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.289500 (E_RNA) where: Base-Base interactions energy: -232.908 where: short stacking energy: -92.315 Base-Backbone interact. energy: -0.089 local terms energy: -76.458705 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 859 Temperature: 0.955556 Total energy: -283.434452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.434452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.458565 (E_RNA) where: Base-Base interactions energy: -196.121 where: short stacking energy: -85.589 Base-Backbone interact. energy: 0.124 local terms energy: -91.461137 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -22.631 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: 10, replica: 5 ===================================== Write number: 859 Temperature: 1.000000 Total energy: -258.521683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.138303 (E_RNA) where: Base-Base interactions energy: -184.416 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.206 local terms energy: -82.158341 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 860 Temperature: 0.600000 Total energy: -388.462768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.704009 (E_RNA) where: Base-Base interactions energy: -275.454 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.004 local terms energy: -114.399211 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 860 Temperature: 0.644444 Total energy: -367.291546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.291546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.533847 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -94.414 Base-Backbone interact. energy: -1.176 local terms energy: -104.678598 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -21.595 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: 10 ===================================== Write number: 860 Temperature: 0.688889 Total energy: -359.613344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.381707 (E_RNA) where: Base-Base interactions energy: -248.097 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.000 local terms energy: -118.520922 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 860 Temperature: 0.733333 Total energy: -337.136069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.136069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.960230 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.275 local terms energy: -97.445684 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 860 Temperature: 0.777778 Total energy: -333.673817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.738253 (E_RNA) where: Base-Base interactions energy: -243.380 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.036 local terms energy: -90.322003 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -12.132 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: 4 ===================================== Write number: 860 Temperature: 0.822222 Total energy: -344.102135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.102135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.231365 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -96.111 Base-Backbone interact. energy: -1.607 local terms energy: -98.574257 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -23.225 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: 860 Temperature: 0.866667 Total energy: -320.675468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.675468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.847607 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.487 local terms energy: -82.182991 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 860 Temperature: 0.911111 Total energy: -311.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.491844 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.712 local terms energy: -79.836780 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -15.625 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: 9, replica: 7 ===================================== Write number: 860 Temperature: 0.955556 Total energy: -274.485989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.485989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.244307 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -78.288 Base-Backbone interact. energy: 1.416 local terms energy: -97.203498 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 1.758 (S_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: 860 Temperature: 1.000000 Total energy: -263.376317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.376317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015848 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -80.116 Base-Backbone interact. energy: 2.490 local terms energy: -90.840705 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 861 Temperature: 0.600000 Total energy: -389.673774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.796568 (E_RNA) where: Base-Base interactions energy: -280.595 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.000 local terms energy: -110.691925 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 861 Temperature: 0.644444 Total energy: -371.383751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.383751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415376 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -97.495 Base-Backbone interact. energy: -1.064 local terms energy: -104.909616 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -24.023 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: 10 ===================================== Write number: 861 Temperature: 0.688889 Total energy: -346.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692657 (E_RNA) where: Base-Base interactions energy: -249.460 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.626 local terms energy: -103.669468 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 6.785 (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: 861 Temperature: 0.733333 Total energy: -338.072815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.072815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.795223 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -97.696 Base-Backbone interact. energy: -1.213 local terms energy: -93.777053 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.722 (S_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: 861 Temperature: 0.777778 Total energy: -342.066698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.066698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.396996 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.757 local terms energy: -91.017031 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -14.952 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: 4 ===================================== Write number: 861 Temperature: 0.822222 Total energy: -338.998716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.998716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010677 (E_RNA) where: Base-Base interactions energy: -242.680 where: short stacking energy: -97.029 Base-Backbone interact. energy: -1.055 local terms energy: -95.276051 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -23.601 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: 6 ===================================== Write number: 861 Temperature: 0.866667 Total energy: -315.107244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.107244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.258638 (E_RNA) where: Base-Base interactions energy: -236.751 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.300 local terms energy: -78.528032 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 861 Temperature: 0.911111 Total energy: -286.213930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.213930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.697898 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -90.331 Base-Backbone interact. energy: 0.536 local terms energy: -93.367608 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 2.484 (S_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: 861 Temperature: 0.955556 Total energy: -306.038446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.038446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.080690 (E_RNA) where: Base-Base interactions energy: -222.259 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.729 local terms energy: -83.282806 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 861 Temperature: 1.000000 Total energy: -253.629644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.629644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.063850 (E_RNA) where: Base-Base interactions energy: -178.558 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.463 local terms energy: -82.161998 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 6.434 (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: 8 ===================================== Write number: 862 Temperature: 0.600000 Total energy: -388.020424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168446 (E_RNA) where: Base-Base interactions energy: -278.113 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.197 local terms energy: -112.000744 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.148 (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: 1 ===================================== Write number: 862 Temperature: 0.644444 Total energy: -369.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.274332 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.375 local terms energy: -104.065303 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -23.136 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: 3 ===================================== Write number: 862 Temperature: 0.688889 Total energy: -337.526863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.526863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.337480 (E_RNA) where: Base-Base interactions energy: -240.221 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.625 local terms energy: -97.491676 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.811 (S_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: 0.733333 Total energy: -352.951900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.951900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.182542 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.413 local terms energy: -104.420502 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 6.231 (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: 2 ===================================== Write number: 862 Temperature: 0.777778 Total energy: -344.048023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.048023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.200981 (E_RNA) where: Base-Base interactions energy: -247.858 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.675 local terms energy: -95.820450 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 862 Temperature: 0.822222 Total energy: -334.494690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.494690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566726 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.990 local terms energy: -96.596102 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 862 Temperature: 0.866667 Total energy: -318.340637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.340637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.747890 (E_RNA) where: Base-Base interactions energy: -232.631 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.121 local terms energy: -86.707198 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 862 Temperature: 0.911111 Total energy: -281.632016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.579475 (E_RNA) where: Base-Base interactions energy: -189.755 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.525 local terms energy: -94.299631 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 2.947 (S_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: 0.955556 Total energy: -315.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.167988 (E_RNA) where: Base-Base interactions energy: -231.751 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.248 local terms energy: -83.168670 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -19.229 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: 10, replica: 5 ===================================== Write number: 862 Temperature: 1.000000 Total energy: -255.169070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.169070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972451 (E_RNA) where: Base-Base interactions energy: -181.715 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.221 local terms energy: -80.494769 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 863 Temperature: 0.600000 Total energy: -387.273741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.273741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.399609 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.203 local terms energy: -113.988185 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 863 Temperature: 0.644444 Total energy: -367.819789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.819789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887134 (E_RNA) where: Base-Base interactions energy: -266.969 where: short stacking energy: -98.015 Base-Backbone interact. energy: -1.412 local terms energy: -99.505322 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -24.861 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: 863 Temperature: 0.688889 Total energy: -343.313183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.313183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.001536 (E_RNA) where: Base-Base interactions energy: -246.447 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.648 local terms energy: -96.906495 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.688 (S_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: 863 Temperature: 0.733333 Total energy: -358.484944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.484944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.790853 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.001 local terms energy: -111.292835 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 863 Temperature: 0.777778 Total energy: -340.859979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.859979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934976 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -93.969 Base-Backbone interact. energy: 0.290 local terms energy: -87.922891 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -13.953 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: 863 Temperature: 0.822222 Total energy: -319.282200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.282200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.778059 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.722 local terms energy: -86.093017 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 863 Temperature: 0.866667 Total energy: -334.069481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.069481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158983 (E_RNA) where: Base-Base interactions energy: -237.233 where: short stacking energy: -93.875 Base-Backbone interact. energy: -1.120 local terms energy: -95.806240 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -22.442 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: 9 ===================================== Write number: 863 Temperature: 0.911111 Total energy: -315.914438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.914438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.194725 (E_RNA) where: Base-Base interactions energy: -222.656 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.288 local terms energy: -93.250337 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -15.236 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: 9, replica: 7 ===================================== Write number: 863 Temperature: 0.955556 Total energy: -285.833118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.833118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.059713 (E_RNA) where: Base-Base interactions energy: -193.045 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.540 local terms energy: -98.475009 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -21.679 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: 10, replica: 5 ===================================== Write number: 863 Temperature: 1.000000 Total energy: -244.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.281320 (E_RNA) where: Base-Base interactions energy: -174.914 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.498 local terms energy: -76.936917 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 864 Temperature: 0.600000 Total energy: -387.596254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.596254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.807449 (E_RNA) where: Base-Base interactions energy: -270.406 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.000 local terms energy: -120.014710 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 864 Temperature: 0.644444 Total energy: -371.328249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.391537 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.554 local terms energy: -109.845024 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -23.939 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: 10 ===================================== Write number: 864 Temperature: 0.688889 Total energy: -354.289338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.289338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.403922 (E_RNA) where: Base-Base interactions energy: -249.108 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.123 local terms energy: -113.259134 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 864 Temperature: 0.733333 Total energy: -341.565669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.565669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.213468 (E_RNA) where: Base-Base interactions energy: -241.003 where: short stacking energy: -90.930 Base-Backbone interact. energy: 0.373 local terms energy: -101.583763 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -22.919 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: 5, replica: 2 ===================================== Write number: 864 Temperature: 0.777778 Total energy: -344.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.850899 (E_RNA) where: Base-Base interactions energy: -249.970 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.552 local terms energy: -94.328398 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -13.630 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: 6 ===================================== Write number: 864 Temperature: 0.822222 Total energy: -316.023966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.023966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.026629 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.136 local terms energy: -80.989224 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 864 Temperature: 0.866667 Total energy: -325.647852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.647852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.760625 (E_RNA) where: Base-Base interactions energy: -234.259 where: short stacking energy: -92.165 Base-Backbone interact. energy: -1.460 local terms energy: -90.851356 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 864 Temperature: 0.911111 Total energy: -319.880423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.880423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035118 (E_RNA) where: Base-Base interactions energy: -231.231 where: short stacking energy: -94.085 Base-Backbone interact. energy: -0.200 local terms energy: -88.603502 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -16.214 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: 7 ===================================== Write number: 864 Temperature: 0.955556 Total energy: -281.738541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.738541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728700 (E_RNA) where: Base-Base interactions energy: -188.841 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.291 local terms energy: -96.597055 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 3.990 (S_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: 864 Temperature: 1.000000 Total energy: -251.815241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.815241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.374557 (E_RNA) where: Base-Base interactions energy: -177.453 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.224 local terms energy: -83.226776 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 865 Temperature: 0.600000 Total energy: -391.987695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.987695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019327 (E_RNA) where: Base-Base interactions energy: -278.365 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.239 local terms energy: -115.642170 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 865 Temperature: 0.644444 Total energy: -365.815694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.815694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.792439 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.042 local terms energy: -112.955689 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 865 Temperature: 0.688889 Total energy: -370.001838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.001838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.039873 (E_RNA) where: Base-Base interactions energy: -262.239 where: short stacking energy: -98.455 Base-Backbone interact. energy: 0.071 local terms energy: -107.871832 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -25.048 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: 2 ===================================== Write number: 865 Temperature: 0.733333 Total energy: -343.455799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.455799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.460440 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.151 local terms energy: -87.456077 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 865 Temperature: 0.777778 Total energy: -336.147554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.147554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.679943 (E_RNA) where: Base-Base interactions energy: -240.999 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.147 local terms energy: -95.533988 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.532 (S_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: 865 Temperature: 0.822222 Total energy: -318.251516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.251516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.502892 (E_RNA) where: Base-Base interactions energy: -230.247 where: short stacking energy: -91.138 Base-Backbone interact. energy: 0.204 local terms energy: -88.460227 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -16.154 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: 4 ===================================== Write number: 865 Temperature: 0.866667 Total energy: -330.387543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.387543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.682737 (E_RNA) where: Base-Base interactions energy: -230.965 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.652 local terms energy: -99.639869 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 865 Temperature: 0.911111 Total energy: -318.597218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813503 (E_RNA) where: Base-Base interactions energy: -237.175 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.244 local terms energy: -81.394573 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -15.331 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: 9, replica: 7 ===================================== Write number: 865 Temperature: 0.955556 Total energy: -282.929034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.929034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.744210 (E_RNA) where: Base-Base interactions energy: -191.999 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.680 local terms energy: -92.065701 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 1.815 (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: 865 Temperature: 1.000000 Total energy: -253.002440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.002440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.712566 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -80.792 Base-Backbone interact. energy: -1.122 local terms energy: -80.289574 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 8.710 (S_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: 866 Temperature: 0.600000 Total energy: -387.422424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.422424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.500076 (E_RNA) where: Base-Base interactions energy: -272.084 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.000 local terms energy: -117.341780 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 866 Temperature: 0.644444 Total energy: -361.433753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.433753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.416021 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.083 local terms energy: -107.762404 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 6.982 (S_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: 866 Temperature: 0.688889 Total energy: -366.338315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.338315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.362073 (E_RNA) where: Base-Base interactions energy: -267.380 where: short stacking energy: -103.996 Base-Backbone interact. energy: -0.466 local terms energy: -98.516501 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -26.123 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: 2 ===================================== Write number: 866 Temperature: 0.733333 Total energy: -350.661548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.661548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.758402 (E_RNA) where: Base-Base interactions energy: -252.767 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.505 local terms energy: -97.486483 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -15.920 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: 866 Temperature: 0.777778 Total energy: -328.506519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.506519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.839813 (E_RNA) where: Base-Base interactions energy: -241.673 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.131 local terms energy: -88.366431 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 866 Temperature: 0.822222 Total energy: -333.279066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.279066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.141850 (E_RNA) where: Base-Base interactions energy: -242.280 where: short stacking energy: -98.987 Base-Backbone interact. energy: -1.095 local terms energy: -90.766718 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.863 (S_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: 866 Temperature: 0.866667 Total energy: -332.650727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.650727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.695674 (E_RNA) where: Base-Base interactions energy: -237.391 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.669 local terms energy: -95.153052 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 866 Temperature: 0.911111 Total energy: -311.825443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.825443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.950580 (E_RNA) where: Base-Base interactions energy: -225.333 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.080 local terms energy: -86.547166 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 866 Temperature: 0.955556 Total energy: -256.342944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.342944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.880411 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -83.256 Base-Backbone interact. energy: 0.935 local terms energy: -87.434258 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 8.537 (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: 7 ===================================== Write number: 866 Temperature: 1.000000 Total energy: -284.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.953116 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -93.239 Base-Backbone interact. energy: 0.388 local terms energy: -94.267051 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 2.071 (S_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: 867 Temperature: 0.600000 Total energy: -386.497508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.497508 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.001 local terms energy: -112.911486 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 867 Temperature: 0.644444 Total energy: -358.456030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.456030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.671727 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.247 local terms energy: -113.688981 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -30.272 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: 3, replica: 1 ===================================== Write number: 867 Temperature: 0.688889 Total energy: -374.730459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.730459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.766640 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -103.159 Base-Backbone interact. energy: -1.222 local terms energy: -109.635845 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -26.390 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: 2 ===================================== Write number: 867 Temperature: 0.733333 Total energy: -342.173489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.173489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.229023 (E_RNA) where: Base-Base interactions energy: -247.933 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.618 local terms energy: -93.678024 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -13.947 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: 6 ===================================== Write number: 867 Temperature: 0.777778 Total energy: -331.847295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.847295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.984729 (E_RNA) where: Base-Base interactions energy: -240.944 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.115 local terms energy: -92.354599 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 867 Temperature: 0.822222 Total energy: -332.548716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.548716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.565725 (E_RNA) where: Base-Base interactions energy: -230.497 where: short stacking energy: -90.704 Base-Backbone interact. energy: -1.421 local terms energy: -100.647596 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -21.693 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: 7, replica: 3 ===================================== Write number: 867 Temperature: 0.866667 Total energy: -322.071700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.071700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.249200 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -88.088 Base-Backbone interact. energy: 1.186 local terms energy: -98.544650 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 867 Temperature: 0.911111 Total energy: -323.433489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.433489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.455965 (E_RNA) where: Base-Base interactions energy: -234.282 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.496 local terms energy: -88.677744 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -14.865 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: 9, replica: 5 ===================================== Write number: 867 Temperature: 0.955556 Total energy: -260.763047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.763047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.775781 (E_RNA) where: Base-Base interactions energy: -186.080 where: short stacking energy: -75.506 Base-Backbone interact. energy: 0.603 local terms energy: -84.299046 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 9.013 (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: 7 ===================================== Write number: 867 Temperature: 1.000000 Total energy: -271.974611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.823255 (E_RNA) where: Base-Base interactions energy: -194.420 where: short stacking energy: -88.324 Base-Backbone interact. energy: 0.795 local terms energy: -81.197529 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 2.849 (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: 8 ===================================== Write number: 868 Temperature: 0.600000 Total energy: -388.307529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.392798 (E_RNA) where: Base-Base interactions energy: -274.704 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.162 local terms energy: -113.731108 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 868 Temperature: 0.644444 Total energy: -361.689914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.689914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.290154 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.005 local terms energy: -112.958998 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 7.600 (S_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: 868 Temperature: 0.688889 Total energy: -366.124811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.124811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.193726 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.730 local terms energy: -104.174870 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -27.041 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: 2 ===================================== Write number: 868 Temperature: 0.733333 Total energy: -337.278804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.287002 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.983 local terms energy: -90.366123 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -14.975 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: 4 ===================================== Write number: 868 Temperature: 0.777778 Total energy: -338.711567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.711567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.744964 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.115 local terms energy: -98.829474 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -18.967 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: 6, replica: 6 ===================================== Write number: 868 Temperature: 0.822222 Total energy: -325.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.646981 (E_RNA) where: Base-Base interactions energy: -233.070 where: short stacking energy: -97.931 Base-Backbone interact. energy: 0.072 local terms energy: -92.840392 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 868 Temperature: 0.866667 Total energy: -321.675793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.675793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852497 (E_RNA) where: Base-Base interactions energy: -231.901 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.510 local terms energy: -90.440964 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 1.177 (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: 9 ===================================== Write number: 868 Temperature: 0.911111 Total energy: -327.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.224803 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.160 local terms energy: -93.285070 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -16.108 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: 7 ===================================== Write number: 868 Temperature: 0.955556 Total energy: -277.877967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.669966 (E_RNA) where: Base-Base interactions energy: -186.749 where: short stacking energy: -86.324 Base-Backbone interact. energy: 0.586 local terms energy: -94.507487 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 2.792 (S_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: 1.000000 Total energy: -266.126491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.126491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.158782 (E_RNA) where: Base-Base interactions energy: -179.517 where: short stacking energy: -78.409 Base-Backbone interact. energy: -0.425 local terms energy: -96.216794 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 10.032 (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: 869 Temperature: 0.600000 Total energy: -383.512826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552703 (E_RNA) where: Base-Base interactions energy: -273.345 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.041 local terms energy: -110.880572 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 869 Temperature: 0.644444 Total energy: -366.012427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.035561 (E_RNA) where: Base-Base interactions energy: -263.244 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.809 local terms energy: -101.982355 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -25.731 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: 10 ===================================== Write number: 869 Temperature: 0.688889 Total energy: -357.140873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.140873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.836160 (E_RNA) where: Base-Base interactions energy: -256.140 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.099 local terms energy: -107.597255 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 6.695 (S_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: 869 Temperature: 0.733333 Total energy: -345.671632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.671632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.721698 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -92.709 Base-Backbone interact. energy: -1.207 local terms energy: -94.280853 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -18.887 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: 2 ===================================== Write number: 869 Temperature: 0.777778 Total energy: -332.282394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.282394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.426068 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.078 local terms energy: -90.476032 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -13.362 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: 6, replica: 6 ===================================== Write number: 869 Temperature: 0.822222 Total energy: -332.486927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.486927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563950 (E_RNA) where: Base-Base interactions energy: -249.180 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.231 local terms energy: -83.719953 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.077 (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: 3 ===================================== Write number: 869 Temperature: 0.866667 Total energy: -334.390414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.390414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.924971 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.224 local terms energy: -89.541935 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.928 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: 9 ===================================== Write number: 869 Temperature: 0.911111 Total energy: -313.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.270572 (E_RNA) where: Base-Base interactions energy: -223.609 where: short stacking energy: -86.840 Base-Backbone interact. energy: -1.223 local terms energy: -88.900193 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 869 Temperature: 0.955556 Total energy: -274.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.273520 (E_RNA) where: Base-Base interactions energy: -184.306 where: short stacking energy: -82.592 Base-Backbone interact. energy: -0.738 local terms energy: -92.229831 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 3.052 (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: 5 ===================================== Write number: 869 Temperature: 1.000000 Total energy: -259.167523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.167523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.723506 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.076 local terms energy: -85.278631 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 8.556 (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: 8 ===================================== Write number: 870 Temperature: 0.600000 Total energy: -387.011579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.011579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045149 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.000 local terms energy: -112.576280 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 870 Temperature: 0.644444 Total energy: -374.304230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.313402 (E_RNA) where: Base-Base interactions energy: -268.975 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.868 local terms energy: -104.470522 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -25.448 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: 4 ===================================== Write number: 870 Temperature: 0.688889 Total energy: -343.952578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.066704 (E_RNA) where: Base-Base interactions energy: -246.513 where: short stacking energy: -93.265 Base-Backbone interact. energy: -1.023 local terms energy: -96.803503 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 870 Temperature: 0.733333 Total energy: -355.203163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.203163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357621 (E_RNA) where: Base-Base interactions energy: -249.100 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.041 local terms energy: -114.198627 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 870 Temperature: 0.777778 Total energy: -333.078311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.078311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.139102 (E_RNA) where: Base-Base interactions energy: -249.213 where: short stacking energy: -92.463 Base-Backbone interact. energy: 0.859 local terms energy: -84.784778 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -13.107 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: 6 ===================================== Write number: 870 Temperature: 0.822222 Total energy: -325.801887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.012638 (E_RNA) where: Base-Base interactions energy: -238.769 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.439 local terms energy: -88.456107 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 870 Temperature: 0.866667 Total energy: -316.176139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.176139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.201258 (E_RNA) where: Base-Base interactions energy: -225.725 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.308 local terms energy: -90.905178 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 870 Temperature: 0.911111 Total energy: -317.421927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.277231 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.757 local terms energy: -85.378353 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.855 (S_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: 870 Temperature: 0.955556 Total energy: -262.548623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.548623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.529575 (E_RNA) where: Base-Base interactions energy: -180.025 where: short stacking energy: -70.650 Base-Backbone interact. energy: -0.860 local terms energy: -89.645026 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -14.320 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: 7 ===================================== Write number: 870 Temperature: 1.000000 Total energy: -276.885416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.885416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.070554 (E_RNA) where: Base-Base interactions energy: -182.531 where: short stacking energy: -77.337 Base-Backbone interact. energy: 0.794 local terms energy: -97.388138 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 2.185 (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: 8 ===================================== Write number: 871 Temperature: 0.600000 Total energy: -388.162106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.267121 (E_RNA) where: Base-Base interactions energy: -274.721 where: short stacking energy: -121.267 Base-Backbone interact. energy: -0.239 local terms energy: -113.307495 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -29.803 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: 4 ===================================== Write number: 871 Temperature: 0.644444 Total energy: -349.383665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.383665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.478717 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -88.687 Base-Backbone interact. energy: 0.819 local terms energy: -107.712441 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 871 Temperature: 0.688889 Total energy: -372.492713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.492713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.567926 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -99.204 Base-Backbone interact. energy: -0.867 local terms energy: -102.902712 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -25.044 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: 10 ===================================== Write number: 871 Temperature: 0.733333 Total energy: -348.444441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.444441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.247898 (E_RNA) where: Base-Base interactions energy: -244.226 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.004 local terms energy: -112.037656 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 871 Temperature: 0.777778 Total energy: -331.917350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.917350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.979810 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.481 local terms energy: -86.061749 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -13.716 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: 9 ===================================== Write number: 871 Temperature: 0.822222 Total energy: -320.457124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.549655 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -89.918 Base-Backbone interact. energy: 1.799 local terms energy: -90.407371 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 871 Temperature: 0.866667 Total energy: -320.796357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.796357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.901866 (E_RNA) where: Base-Base interactions energy: -241.466 where: short stacking energy: -100.109 Base-Backbone interact. energy: -0.270 local terms energy: -79.400718 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 871 Temperature: 0.911111 Total energy: -316.208135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.208135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.755757 (E_RNA) where: Base-Base interactions energy: -234.873 where: short stacking energy: -91.804 Base-Backbone interact. energy: -1.167 local terms energy: -81.715265 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 1.548 (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: 5 ===================================== Write number: 871 Temperature: 0.955556 Total energy: -262.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866577 (E_RNA) where: Base-Base interactions energy: -182.574 where: short stacking energy: -70.082 Base-Backbone interact. energy: 0.905 local terms energy: -90.510897 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 871 Temperature: 1.000000 Total energy: -267.831647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.831647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.843060 (E_RNA) where: Base-Base interactions energy: -188.879 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.655 local terms energy: -80.308615 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 2.011 (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: 872 Temperature: 0.600000 Total energy: -386.648852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.648852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.869710 (E_RNA) where: Base-Base interactions energy: -276.648 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.001 local terms energy: -110.220865 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -29.543 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: 4 ===================================== Write number: 872 Temperature: 0.644444 Total energy: -361.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358075 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -96.785 Base-Backbone interact. energy: -1.046 local terms energy: -103.134549 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -22.486 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: 1 ===================================== Write number: 872 Temperature: 0.688889 Total energy: -367.336529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.336529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461505 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -100.665 Base-Backbone interact. energy: 0.041 local terms energy: -100.840947 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -23.183 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: 872 Temperature: 0.733333 Total energy: -362.099465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.099465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.546516 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -115.084 Base-Backbone interact. energy: -0.238 local terms energy: -114.584719 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 872 Temperature: 0.777778 Total energy: -332.665147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.665147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.682649 (E_RNA) where: Base-Base interactions energy: -240.116 where: short stacking energy: -92.910 Base-Backbone interact. energy: -0.710 local terms energy: -92.308661 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 872 Temperature: 0.822222 Total energy: -336.738678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.738678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.827607 (E_RNA) where: Base-Base interactions energy: -246.825 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.210 local terms energy: -89.792977 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -15.962 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: 872 Temperature: 0.866667 Total energy: -316.038437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.038437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.907304 (E_RNA) where: Base-Base interactions energy: -231.779 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.593 local terms energy: -84.534932 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -17.827 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: 8, replica: 6 ===================================== Write number: 872 Temperature: 0.911111 Total energy: -331.761260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.804211 (E_RNA) where: Base-Base interactions energy: -242.451 where: short stacking energy: -92.700 Base-Backbone interact. energy: -0.131 local terms energy: -89.357213 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 872 Temperature: 0.955556 Total energy: -279.491398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.491398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.668412 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.180 local terms energy: -84.511389 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 872 Temperature: 1.000000 Total energy: -267.930415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.930415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.439831 (E_RNA) where: Base-Base interactions energy: -193.548 where: short stacking energy: -78.138 Base-Backbone interact. energy: 2.057 local terms energy: -84.948623 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 8.509 (S_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: 873 Temperature: 0.600000 Total energy: -389.888448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.888448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976843 (E_RNA) where: Base-Base interactions energy: -277.428 where: short stacking energy: -118.023 Base-Backbone interact. energy: -0.000 local terms energy: -112.548717 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -30.246 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: 1 ===================================== Write number: 873 Temperature: 0.644444 Total energy: -363.361281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.458059 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.220 local terms energy: -104.049232 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -22.144 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: 4 ===================================== Write number: 873 Temperature: 0.688889 Total energy: -350.653764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.653764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.849059 (E_RNA) where: Base-Base interactions energy: -254.984 where: short stacking energy: -95.746 Base-Backbone interact. energy: -0.761 local terms energy: -95.103696 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -20.265 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: 10 ===================================== Write number: 873 Temperature: 0.733333 Total energy: -349.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.517849 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -108.286 Base-Backbone interact. energy: -0.041 local terms energy: -108.866413 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 7.002 (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: 9 ===================================== Write number: 873 Temperature: 0.777778 Total energy: -327.936461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.213376 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.164 local terms energy: -97.841636 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 873 Temperature: 0.822222 Total energy: -325.617186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.617186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.630885 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.719 local terms energy: -85.899279 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 1.014 (S_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: 873 Temperature: 0.866667 Total energy: -330.163171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.163171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.365978 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -95.413 Base-Backbone interact. energy: 0.490 local terms energy: -88.462908 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -13.980 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: 6 ===================================== Write number: 873 Temperature: 0.911111 Total energy: -332.729189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.729189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.865999 (E_RNA) where: Base-Base interactions energy: -245.747 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.084 local terms energy: -87.123996 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 873 Temperature: 0.955556 Total energy: -281.310334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.310334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.166305 (E_RNA) where: Base-Base interactions energy: -199.978 where: short stacking energy: -86.151 Base-Backbone interact. energy: 0.104 local terms energy: -83.851500 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 873 Temperature: 1.000000 Total energy: -266.145814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.145814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.517807 (E_RNA) where: Base-Base interactions energy: -192.947 where: short stacking energy: -74.583 Base-Backbone interact. energy: 1.124 local terms energy: -83.694469 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -13.429 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: 874 Temperature: 0.600000 Total energy: -390.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.203935 (E_RNA) where: Base-Base interactions energy: -277.822 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.122 local terms energy: -113.259927 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.891 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: 1 ===================================== Write number: 874 Temperature: 0.644444 Total energy: -367.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.381613 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.827 local terms energy: -101.788974 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -21.927 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: 4 ===================================== Write number: 874 Temperature: 0.688889 Total energy: -349.324763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.324763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504653 (E_RNA) where: Base-Base interactions energy: -243.176 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.929 local terms energy: -105.674982 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 874 Temperature: 0.733333 Total energy: -356.638202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.638202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.521124 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.002 local terms energy: -110.512752 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 874 Temperature: 0.777778 Total energy: -339.891608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.891608 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.373 local terms energy: -99.814049 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -16.901 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: 874 Temperature: 0.822222 Total energy: -329.805985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.805985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.191830 (E_RNA) where: Base-Base interactions energy: -237.083 where: short stacking energy: -99.431 Base-Backbone interact. energy: -0.560 local terms energy: -93.549596 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 1.386 (S_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: 874 Temperature: 0.866667 Total energy: -326.492025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.492025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.642025 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -98.643 Base-Backbone interact. energy: 0.611 local terms energy: -88.170679 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -18.768 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: 2 ===================================== Write number: 874 Temperature: 0.911111 Total energy: -329.319990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.319990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.360455 (E_RNA) where: Base-Base interactions energy: -240.430 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.892 local terms energy: -88.038961 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -13.417 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: 7 ===================================== Write number: 874 Temperature: 0.955556 Total energy: -277.325447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.325447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.216538 (E_RNA) where: Base-Base interactions energy: -189.282 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.155 local terms energy: -89.779272 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 1.891 (S_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: 1.000000 Total energy: -262.286515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.286515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.676738 (E_RNA) where: Base-Base interactions energy: -187.041 where: short stacking energy: -77.805 Base-Backbone interact. energy: -1.139 local terms energy: -83.496627 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 9.390 (S_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: 875 Temperature: 0.600000 Total energy: -391.788566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.984961 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.000 local terms energy: -119.638112 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -32.107 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: 1 ===================================== Write number: 875 Temperature: 0.644444 Total energy: -369.994095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.061621 (E_RNA) where: Base-Base interactions energy: -270.769 where: short stacking energy: -99.286 Base-Backbone interact. energy: 0.741 local terms energy: -100.033415 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -22.757 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: 4 ===================================== Write number: 875 Temperature: 0.688889 Total energy: -352.548934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.548934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.594660 (E_RNA) where: Base-Base interactions energy: -249.967 where: short stacking energy: -95.329 Base-Backbone interact. energy: 0.337 local terms energy: -103.024898 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 875 Temperature: 0.733333 Total energy: -350.516891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.516891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.995654 (E_RNA) where: Base-Base interactions energy: -247.901 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.000 local terms energy: -109.371687 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 875 Temperature: 0.777778 Total energy: -336.229750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.229750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284949 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.923 local terms energy: -91.662672 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 875 Temperature: 0.822222 Total energy: -332.663943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.663943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.576445 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.923 local terms energy: -84.959253 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.913 (S_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: 875 Temperature: 0.866667 Total energy: -315.791329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.791329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.990012 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.142 local terms energy: -83.748030 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 875 Temperature: 0.911111 Total energy: -317.369949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.369949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.579024 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.687 local terms energy: -78.722917 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -14.197 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: 7 ===================================== Write number: 875 Temperature: 0.955556 Total energy: -267.258276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.258276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.689684 (E_RNA) where: Base-Base interactions energy: -186.613 where: short stacking energy: -83.305 Base-Backbone interact. energy: 0.421 local terms energy: -83.497317 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 2.431 (S_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: 875 Temperature: 1.000000 Total energy: -257.773352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.703516 (E_RNA) where: Base-Base interactions energy: -190.871 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.496 local terms energy: -75.335926 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 8.930 (S_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: 876 Temperature: 0.600000 Total energy: -390.778718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.840672 (E_RNA) where: Base-Base interactions energy: -276.799 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.000 local terms energy: -114.041143 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -32.329 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: 876 Temperature: 0.644444 Total energy: -365.614368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.614368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.728691 (E_RNA) where: Base-Base interactions energy: -265.791 where: short stacking energy: -99.190 Base-Backbone interact. energy: -1.001 local terms energy: -98.936781 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -21.815 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: 876 Temperature: 0.688889 Total energy: -356.514010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.386585 (E_RNA) where: Base-Base interactions energy: -254.949 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.116 local terms energy: -108.321740 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -29.487 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: 4, replica: 4 ===================================== Write number: 876 Temperature: 0.733333 Total energy: -347.967291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.967291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022108 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.611 local terms energy: -102.144970 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -22.141 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: 876 Temperature: 0.777778 Total energy: -335.929148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.929148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.754371 (E_RNA) where: Base-Base interactions energy: -239.453 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.852 local terms energy: -96.448484 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -18.154 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: 6, replica: 9 ===================================== Write number: 876 Temperature: 0.822222 Total energy: -332.448881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.448881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.535931 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.326 local terms energy: -98.477352 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 876 Temperature: 0.866667 Total energy: -328.779567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.779567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.869360 (E_RNA) where: Base-Base interactions energy: -243.813 where: short stacking energy: -88.450 Base-Backbone interact. energy: -1.513 local terms energy: -83.543114 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -13.790 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: 6 ===================================== Write number: 876 Temperature: 0.911111 Total energy: -322.843564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.976634 (E_RNA) where: Base-Base interactions energy: -232.673 where: short stacking energy: -93.350 Base-Backbone interact. energy: 0.369 local terms energy: -91.849705 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 876 Temperature: 0.955556 Total energy: -270.709813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.709813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.610020 (E_RNA) where: Base-Base interactions energy: -201.105 where: short stacking energy: -83.789 Base-Backbone interact. energy: -1.055 local terms energy: -78.674251 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 876 Temperature: 1.000000 Total energy: -270.783239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.783239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.186469 (E_RNA) where: Base-Base interactions energy: -186.634 where: short stacking energy: -82.702 Base-Backbone interact. energy: 1.436 local terms energy: -88.172549 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 877 Temperature: 0.600000 Total energy: -395.023900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.023900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.279697 (E_RNA) where: Base-Base interactions energy: -278.926 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.000 local terms energy: -116.409898 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 877 Temperature: 0.644444 Total energy: -365.851688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028334 (E_RNA) where: Base-Base interactions energy: -262.144 where: short stacking energy: -100.015 Base-Backbone interact. energy: -1.285 local terms energy: -102.599378 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -23.052 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: 3, replica: 10 ===================================== Write number: 877 Temperature: 0.688889 Total energy: -348.875649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.875649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044627 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.030 local terms energy: -106.906248 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -26.906 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: 4, replica: 3 ===================================== Write number: 877 Temperature: 0.733333 Total energy: -337.573367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.573367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.692526 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.443 local terms energy: -94.675025 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 1.119 (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: 4 ===================================== Write number: 877 Temperature: 0.777778 Total energy: -344.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.683675 (E_RNA) where: Base-Base interactions energy: -243.228 where: short stacking energy: -93.512 Base-Backbone interact. energy: -1.693 local terms energy: -99.841473 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 877 Temperature: 0.822222 Total energy: -331.973523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.973523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.086478 (E_RNA) where: Base-Base interactions energy: -243.270 where: short stacking energy: -82.719 Base-Backbone interact. energy: -0.544 local terms energy: -88.272514 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -13.516 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: 9 ===================================== Write number: 877 Temperature: 0.866667 Total energy: -331.800057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.816986 (E_RNA) where: Base-Base interactions energy: -236.908 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.330 local terms energy: -95.544865 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 877 Temperature: 0.911111 Total energy: -279.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.245798 (E_RNA) where: Base-Base interactions energy: -204.399 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.042 local terms energy: -85.898635 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 877 Temperature: 0.955556 Total energy: -310.714963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.714963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.785058 (E_RNA) where: Base-Base interactions energy: -234.474 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.290 local terms energy: -77.045763 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 877 Temperature: 1.000000 Total energy: -280.353778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.353778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.353922 (E_RNA) where: Base-Base interactions energy: -196.407 where: short stacking energy: -84.573 Base-Backbone interact. energy: -0.250 local terms energy: -86.551053 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 878 Temperature: 0.600000 Total energy: -394.048786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.048786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.330649 (E_RNA) where: Base-Base interactions energy: -273.045 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.000 local terms energy: -121.285779 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -32.652 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: 1 ===================================== Write number: 878 Temperature: 0.644444 Total energy: -370.458473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.458473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.558151 (E_RNA) where: Base-Base interactions energy: -266.827 where: short stacking energy: -97.807 Base-Backbone interact. energy: -0.946 local terms energy: -102.785697 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -22.638 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: 878 Temperature: 0.688889 Total energy: -342.161890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.161890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.137233 (E_RNA) where: Base-Base interactions energy: -250.821 where: short stacking energy: -100.075 Base-Backbone interact. energy: -1.172 local terms energy: -91.144821 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.975 (S_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: 878 Temperature: 0.733333 Total energy: -360.183353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.183353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.782808 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.003 local terms energy: -108.312182 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 878 Temperature: 0.777778 Total energy: -341.238746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.238746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.494899 (E_RNA) where: Base-Base interactions energy: -249.951 where: short stacking energy: -91.719 Base-Backbone interact. energy: -1.061 local terms energy: -90.483171 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -15.005 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: 6, replica: 4 ===================================== Write number: 878 Temperature: 0.822222 Total energy: -338.788017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.788017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.026399 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -93.365 Base-Backbone interact. energy: -1.287 local terms energy: -100.490058 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 878 Temperature: 0.866667 Total energy: -323.316108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.316108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.638374 (E_RNA) where: Base-Base interactions energy: -231.535 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.251 local terms energy: -91.852064 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -17.644 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: 5 ===================================== Write number: 878 Temperature: 0.911111 Total energy: -261.639206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.639206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.174351 (E_RNA) where: Base-Base interactions energy: -182.022 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.797 local terms energy: -88.355223 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 9.535 (S_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: 878 Temperature: 0.955556 Total energy: -322.690112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.690112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.890009 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -93.754 Base-Backbone interact. energy: 0.248 local terms energy: -80.577673 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 878 Temperature: 1.000000 Total energy: -267.898399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.898399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.571445 (E_RNA) where: Base-Base interactions energy: -188.635 where: short stacking energy: -85.585 Base-Backbone interact. energy: 2.415 local terms energy: -87.951010 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 879 Temperature: 0.600000 Total energy: -392.478987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.551004 (E_RNA) where: Base-Base interactions energy: -275.881 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.124 local terms energy: -117.209463 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 879 Temperature: 0.644444 Total energy: -373.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662322 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.844 local terms energy: -103.311171 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -23.956 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: 3 ===================================== Write number: 879 Temperature: 0.688889 Total energy: -339.766344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688871 (E_RNA) where: Base-Base interactions energy: -241.943 where: short stacking energy: -98.285 Base-Backbone interact. energy: -1.917 local terms energy: -97.010861 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 879 Temperature: 0.733333 Total energy: -355.683658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.683658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797139 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.002 local terms energy: -104.408815 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 879 Temperature: 0.777778 Total energy: -346.473910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.473910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.524235 (E_RNA) where: Base-Base interactions energy: -246.648 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.795 local terms energy: -99.082026 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -16.054 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: 4 ===================================== Write number: 879 Temperature: 0.822222 Total energy: -336.186012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.186012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.386717 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -92.427 Base-Backbone interact. energy: -1.177 local terms energy: -97.027239 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 879 Temperature: 0.866667 Total energy: -328.233862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.233862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.535516 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.447 local terms energy: -89.839283 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -15.547 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: 6 ===================================== Write number: 879 Temperature: 0.911111 Total energy: -308.290607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.290607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.528038 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.069 local terms energy: -71.391408 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 879 Temperature: 0.955556 Total energy: -267.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275867 (E_RNA) where: Base-Base interactions energy: -192.307 where: short stacking energy: -75.350 Base-Backbone interact. energy: 0.583 local terms energy: -84.551984 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 8.453 (S_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: 879 Temperature: 1.000000 Total energy: -271.342907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.342907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.971452 (E_RNA) where: Base-Base interactions energy: -181.423 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.209 local terms energy: -91.892542 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 880 Temperature: 0.600000 Total energy: -390.389214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.389214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463609 (E_RNA) where: Base-Base interactions energy: -275.912 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.042 local terms energy: -114.821900 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 880 Temperature: 0.644444 Total energy: -374.121659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.121659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.186926 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.786 local terms energy: -109.497454 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -25.048 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: 10 ===================================== Write number: 880 Temperature: 0.688889 Total energy: -357.622019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.622019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980388 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.281 local terms energy: -107.033451 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 880 Temperature: 0.733333 Total energy: -335.159460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.159460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.204293 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.345 local terms energy: -90.689040 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 1.045 (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: 2 ===================================== Write number: 880 Temperature: 0.777778 Total energy: -340.504494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.504494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.564492 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.743 local terms energy: -89.309623 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -15.952 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: 4 ===================================== Write number: 880 Temperature: 0.822222 Total energy: -338.355900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.355900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.736704 (E_RNA) where: Base-Base interactions energy: -241.574 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.819 local terms energy: -96.491566 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 880 Temperature: 0.866667 Total energy: -333.153714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.153714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.362641 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -92.516 Base-Backbone interact. energy: 0.040 local terms energy: -87.756589 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 880 Temperature: 0.911111 Total energy: -313.942172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.942172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.024714 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.167 local terms energy: -82.322938 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 880 Temperature: 0.955556 Total energy: -266.110779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.110779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.763443 (E_RNA) where: Base-Base interactions energy: -188.389 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.135 local terms energy: -86.341860 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 880 Temperature: 1.000000 Total energy: -253.992350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.992350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.405478 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.307 local terms energy: -82.357385 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -19.222 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: 8 ===================================== Write number: 881 Temperature: 0.600000 Total energy: -393.262137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.262137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269094 (E_RNA) where: Base-Base interactions energy: -279.129 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.279 local terms energy: -114.036701 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 881 Temperature: 0.644444 Total energy: -369.057086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.057086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588967 (E_RNA) where: Base-Base interactions energy: -261.678 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.002 local terms energy: -112.908657 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -27.939 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: 3, replica: 1 ===================================== Write number: 881 Temperature: 0.688889 Total energy: -374.947935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.947935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963178 (E_RNA) where: Base-Base interactions energy: -270.643 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.798 local terms energy: -103.521816 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -25.998 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: 2 ===================================== Write number: 881 Temperature: 0.733333 Total energy: -340.081834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.081834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141632 (E_RNA) where: Base-Base interactions energy: -248.327 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.322 local terms energy: -91.492360 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -15.260 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: 3 ===================================== Write number: 881 Temperature: 0.777778 Total energy: -337.455104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.455104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.345943 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.627 local terms energy: -91.094444 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.891 (S_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: 881 Temperature: 0.822222 Total energy: -342.226049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292311 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.200 local terms energy: -100.449784 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.066 (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: 9 ===================================== Write number: 881 Temperature: 0.866667 Total energy: -328.997463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.181819 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -95.623 Base-Backbone interact. energy: -1.141 local terms energy: -85.687055 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.184 (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: 6 ===================================== Write number: 881 Temperature: 0.911111 Total energy: -309.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.287135 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.571 local terms energy: -75.892964 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 881 Temperature: 0.955556 Total energy: -275.893050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.893050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.396432 (E_RNA) where: Base-Base interactions energy: -187.397 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.013 local terms energy: -98.129097 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 8.503 (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: 7 ===================================== Write number: 881 Temperature: 1.000000 Total energy: -264.547120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.547120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.885782 (E_RNA) where: Base-Base interactions energy: -189.217 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.961 local terms energy: -78.708086 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 4.339 (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: 8 ===================================== Write number: 882 Temperature: 0.600000 Total energy: -390.509797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509797 (E_RNA) where: Base-Base interactions energy: -270.004 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.044 local terms energy: -120.461706 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -32.239 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: 882 Temperature: 0.644444 Total energy: -367.626140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.069791 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.641 local terms energy: -117.110232 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 6.444 (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: 1 ===================================== Write number: 882 Temperature: 0.688889 Total energy: -365.956382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.042431 (E_RNA) where: Base-Base interactions energy: -264.447 where: short stacking energy: -98.166 Base-Backbone interact. energy: -1.209 local terms energy: -100.386967 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -25.217 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: 2 ===================================== Write number: 882 Temperature: 0.733333 Total energy: -343.199629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.199629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248968 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -92.328 Base-Backbone interact. energy: -1.218 local terms energy: -91.909497 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -14.107 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: 882 Temperature: 0.777778 Total energy: -331.640718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.640718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.859332 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -92.262 Base-Backbone interact. energy: -0.279 local terms energy: -95.194564 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 1.219 (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: 4 ===================================== Write number: 882 Temperature: 0.822222 Total energy: -340.565912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.565912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.692304 (E_RNA) where: Base-Base interactions energy: -247.266 where: short stacking energy: -94.828 Base-Backbone interact. energy: 1.201 local terms energy: -94.626538 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -21.504 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: 882 Temperature: 0.866667 Total energy: -321.845787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.898605 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.256 local terms energy: -86.880689 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -15.859 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: 6 ===================================== Write number: 882 Temperature: 0.911111 Total energy: -331.689228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.689228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.748260 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -101.797 Base-Backbone interact. energy: 0.063 local terms energy: -85.733781 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 882 Temperature: 0.955556 Total energy: -268.234252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.234252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.537572 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -84.700 Base-Backbone interact. energy: -0.167 local terms energy: -78.869901 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 3.303 (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: 5 ===================================== Write number: 882 Temperature: 1.000000 Total energy: -258.361417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.361417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.919395 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -76.142 Base-Backbone interact. energy: 0.709 local terms energy: -88.935704 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 883 Temperature: 0.600000 Total energy: -387.010426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.010426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015668 (E_RNA) where: Base-Base interactions energy: -269.035 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.043 local terms energy: -117.937449 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -30.312 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: 1 ===================================== Write number: 883 Temperature: 0.644444 Total energy: -372.634945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.634945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686804 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -97.759 Base-Backbone interact. energy: 0.394 local terms energy: -113.875448 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -27.074 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: 10 ===================================== Write number: 883 Temperature: 0.688889 Total energy: -356.947121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.947121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.964245 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.002 local terms energy: -110.763175 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 6.017 (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: 2 ===================================== Write number: 883 Temperature: 0.733333 Total energy: -348.174374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.174374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.212280 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -92.535 Base-Backbone interact. energy: -0.889 local terms energy: -93.064536 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -13.859 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: 3 ===================================== Write number: 883 Temperature: 0.777778 Total energy: -333.776518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.710737 (E_RNA) where: Base-Base interactions energy: -247.704 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.337 local terms energy: -86.668989 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.934 (S_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: 883 Temperature: 0.822222 Total energy: -330.483554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.483554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.545171 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -93.596 Base-Backbone interact. energy: -1.168 local terms energy: -91.994694 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -17.662 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: 883 Temperature: 0.866667 Total energy: -337.530699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.530699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.594535 (E_RNA) where: Base-Base interactions energy: -243.653 where: short stacking energy: -89.359 Base-Backbone interact. energy: -1.109 local terms energy: -93.292320 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 883 Temperature: 0.911111 Total energy: -319.727499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.727499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099973 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.356 local terms energy: -80.759839 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 883 Temperature: 0.955556 Total energy: -281.907034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.907034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.047736 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.050 local terms energy: -88.884968 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 2.141 (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: 883 Temperature: 1.000000 Total energy: -243.697599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.697599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.944264 (E_RNA) where: Base-Base interactions energy: -169.218 where: short stacking energy: -76.275 Base-Backbone interact. energy: -1.794 local terms energy: -84.932669 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 12.247 (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: 8 ===================================== Write number: 884 Temperature: 0.600000 Total energy: -388.019321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.019321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.019321 (E_RNA) where: Base-Base interactions energy: -277.329 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.156 local terms energy: -110.534172 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -31.472 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: 884 Temperature: 0.644444 Total energy: -372.600642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.600642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649312 (E_RNA) where: Base-Base interactions energy: -263.426 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.928 local terms energy: -108.294992 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.040 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: 10 ===================================== Write number: 884 Temperature: 0.688889 Total energy: -354.225423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.225423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.019975 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.001 local terms energy: -112.524275 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 6.795 (S_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: 884 Temperature: 0.733333 Total energy: -349.493378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.493378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.615966 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -92.816 Base-Backbone interact. energy: -1.353 local terms energy: -95.439506 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -14.814 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: 9 ===================================== Write number: 884 Temperature: 0.777778 Total energy: -332.734832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.734832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.768163 (E_RNA) where: Base-Base interactions energy: -236.872 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.275 local terms energy: -95.620893 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -17.196 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: 6, replica: 3 ===================================== Write number: 884 Temperature: 0.822222 Total energy: -325.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.971326 (E_RNA) where: Base-Base interactions energy: -236.856 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.385 local terms energy: -88.731000 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.887 (S_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: 884 Temperature: 0.866667 Total energy: -329.481639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.481639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.987442 (E_RNA) where: Base-Base interactions energy: -243.048 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.137 local terms energy: -88.196593 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 884 Temperature: 0.911111 Total energy: -325.949698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.949698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192720 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -91.757 Base-Backbone interact. energy: -1.628 local terms energy: -89.749824 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -20.303 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: 5 ===================================== Write number: 884 Temperature: 0.955556 Total energy: -260.075232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.075232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.201930 (E_RNA) where: Base-Base interactions energy: -179.445 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.780 local terms energy: -89.976558 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 10.127 (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: 7 ===================================== Write number: 884 Temperature: 1.000000 Total energy: -274.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.298168 (E_RNA) where: Base-Base interactions energy: -187.543 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.608 local terms energy: -87.147382 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -18.955 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: 1, replica: 8 ===================================== Write number: 885 Temperature: 0.600000 Total energy: -391.251037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.251037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251037 (E_RNA) where: Base-Base interactions energy: -279.969 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.082 local terms energy: -111.199621 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -31.744 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: 885 Temperature: 0.644444 Total energy: -374.191799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.198788 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.143 local terms energy: -110.146472 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.971 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: 10 ===================================== Write number: 885 Temperature: 0.688889 Total energy: -353.168480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.168480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.666077 (E_RNA) where: Base-Base interactions energy: -253.290 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.186 local terms energy: -107.189734 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 7.498 (S_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: 885 Temperature: 0.733333 Total energy: -339.535793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.535793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.553121 (E_RNA) where: Base-Base interactions energy: -240.766 where: short stacking energy: -92.913 Base-Backbone interact. energy: 0.005 local terms energy: -98.791759 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -17.461 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: 2 ===================================== Write number: 885 Temperature: 0.777778 Total energy: -346.945998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.945998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.974311 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.707 local terms energy: -87.379956 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -12.842 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: 3 ===================================== Write number: 885 Temperature: 0.822222 Total energy: -323.591052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.797055 (E_RNA) where: Base-Base interactions energy: -238.715 where: short stacking energy: -92.939 Base-Backbone interact. energy: 0.563 local terms energy: -86.644725 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 1.206 (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: 6 ===================================== Write number: 885 Temperature: 0.866667 Total energy: -325.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.110128 (E_RNA) where: Base-Base interactions energy: -245.411 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.203 local terms energy: -80.995302 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 885 Temperature: 0.911111 Total energy: -324.572444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.572444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.651699 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -91.600 Base-Backbone interact. energy: -0.949 local terms energy: -87.765390 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -16.761 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: 5 ===================================== Write number: 885 Temperature: 0.955556 Total energy: -251.644146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.644146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.214127 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.317 local terms energy: -82.506147 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 885 Temperature: 1.000000 Total energy: -267.389149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.389149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.228355 (E_RNA) where: Base-Base interactions energy: -198.421 where: short stacking energy: -86.392 Base-Backbone interact. energy: -0.126 local terms energy: -74.681325 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -1.276 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 5.839 (S_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: 886 Temperature: 0.600000 Total energy: -391.180560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.355148 (E_RNA) where: Base-Base interactions energy: -272.344 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.001 local terms energy: -119.843915 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 886 Temperature: 0.644444 Total energy: -369.815154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.815154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.843950 (E_RNA) where: Base-Base interactions energy: -264.706 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.560 local terms energy: -104.578077 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -25.832 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: 886 Temperature: 0.688889 Total energy: -344.599643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.394584 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.000 local terms energy: -106.620062 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 6.795 (S_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: 886 Temperature: 0.733333 Total energy: -337.503712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.503712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654941 (E_RNA) where: Base-Base interactions energy: -237.036 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.174 local terms energy: -100.444878 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -18.683 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: 886 Temperature: 0.777778 Total energy: -346.217259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.217259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.488533 (E_RNA) where: Base-Base interactions energy: -253.569 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.777 local terms energy: -92.143106 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -13.268 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: 3 ===================================== Write number: 886 Temperature: 0.822222 Total energy: -325.512388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.512388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575653 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.562 local terms energy: -83.615095 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -19.535 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: 7, replica: 4 ===================================== Write number: 886 Temperature: 0.866667 Total energy: -329.522510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.522510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.584794 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.499 local terms energy: -94.685007 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -20.453 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: 6 ===================================== Write number: 886 Temperature: 0.911111 Total energy: -308.309680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.309680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.318128 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -90.878 Base-Backbone interact. energy: 4.160 local terms energy: -74.640605 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 886 Temperature: 0.955556 Total energy: -267.566148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.566148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.955128 (E_RNA) where: Base-Base interactions energy: -183.544 where: short stacking energy: -79.549 Base-Backbone interact. energy: 0.191 local terms energy: -86.601576 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 2.389 (S_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: 886 Temperature: 1.000000 Total energy: -248.928813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.004570 (E_RNA) where: Base-Base interactions energy: -169.173 where: short stacking energy: -69.302 Base-Backbone interact. energy: 0.483 local terms energy: -90.114833 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 887 Temperature: 0.600000 Total energy: -395.460833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.460833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.555690 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -119.524 Base-Backbone interact. energy: -0.000 local terms energy: -116.956187 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 887 Temperature: 0.644444 Total energy: -370.474856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.535315 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -100.303 Base-Backbone interact. energy: -0.828 local terms energy: -108.976206 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -25.051 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: 3, replica: 10 ===================================== Write number: 887 Temperature: 0.688889 Total energy: -347.919672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.919672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352083 (E_RNA) where: Base-Base interactions energy: -246.164 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.001 local terms energy: -109.187725 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 7.432 (S_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: 887 Temperature: 0.733333 Total energy: -346.513592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.513592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601300 (E_RNA) where: Base-Base interactions energy: -249.426 where: short stacking energy: -89.394 Base-Backbone interact. energy: -1.560 local terms energy: -95.615530 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -13.152 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: 9 ===================================== Write number: 887 Temperature: 0.777778 Total energy: -328.368591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.368591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373421 (E_RNA) where: Base-Base interactions energy: -233.679 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.659 local terms energy: -94.035628 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.847 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: 4 ===================================== Write number: 887 Temperature: 0.822222 Total energy: -348.576301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.914859 (E_RNA) where: Base-Base interactions energy: -245.986 where: short stacking energy: -92.977 Base-Backbone interact. energy: -1.823 local terms energy: -101.106032 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -23.396 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: 3 ===================================== Write number: 887 Temperature: 0.866667 Total energy: -319.861888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.422531 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.719 local terms energy: -82.770682 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -20.075 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: 8, replica: 6 ===================================== Write number: 887 Temperature: 0.911111 Total energy: -318.360158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.360158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.697294 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.297 local terms energy: -84.440341 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 887 Temperature: 0.955556 Total energy: -282.829878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.829878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986938 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -90.818 Base-Backbone interact. energy: 0.182 local terms energy: -85.513576 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 2.157 (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: 5 ===================================== Write number: 887 Temperature: 1.000000 Total energy: -254.825605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.825605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.618541 (E_RNA) where: Base-Base interactions energy: -179.952 where: short stacking energy: -79.579 Base-Backbone interact. energy: -0.226 local terms energy: -84.801877 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 888 Temperature: 0.600000 Total energy: -391.884084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.884084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.904996 (E_RNA) where: Base-Base interactions energy: -279.039 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.001 local terms energy: -113.130311 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 888 Temperature: 0.644444 Total energy: -370.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157842 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -100.616 Base-Backbone interact. energy: 0.363 local terms energy: -106.811955 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -24.187 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: 888 Temperature: 0.688889 Total energy: -344.187999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.187999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.466639 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.116 local terms energy: -92.299867 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -13.486 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: 4, replica: 10 ===================================== Write number: 888 Temperature: 0.733333 Total energy: -351.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024667 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.592 local terms energy: -108.368860 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 7.474 (S_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: 888 Temperature: 0.777778 Total energy: -351.012467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.012467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.068959 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -95.986 Base-Backbone interact. energy: -1.255 local terms energy: -98.805087 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -20.045 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: 888 Temperature: 0.822222 Total energy: -332.213543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.213543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.227245 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.576 local terms energy: -91.939843 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -14.907 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: 7, replica: 6 ===================================== Write number: 888 Temperature: 0.866667 Total energy: -327.540456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.671429 (E_RNA) where: Base-Base interactions energy: -236.471 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.358 local terms energy: -91.260399 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 888 Temperature: 0.911111 Total energy: -319.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.284990 (E_RNA) where: Base-Base interactions energy: -241.578 where: short stacking energy: -96.774 Base-Backbone interact. energy: -0.326 local terms energy: -80.380727 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 2.494 (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: 888 Temperature: 0.955556 Total energy: -245.561483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.561483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.323559 (E_RNA) where: Base-Base interactions energy: -179.538 where: short stacking energy: -77.041 Base-Backbone interact. energy: 0.886 local terms energy: -76.671177 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 9.762 (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: 7 ===================================== Write number: 888 Temperature: 1.000000 Total energy: -259.708584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.708584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.542237 (E_RNA) where: Base-Base interactions energy: -185.456 where: short stacking energy: -74.911 Base-Backbone interact. energy: -0.141 local terms energy: -76.944762 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 2.834 (S_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: 889 Temperature: 0.600000 Total energy: -392.247986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.275321 (E_RNA) where: Base-Base interactions energy: -281.529 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.001 local terms energy: -110.745717 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -32.419 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: 1 ===================================== Write number: 889 Temperature: 0.644444 Total energy: -374.492281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.492281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.496527 (E_RNA) where: Base-Base interactions energy: -269.113 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.583 local terms energy: -104.800569 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -25.932 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: 889 Temperature: 0.688889 Total energy: -343.254901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.254901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.258778 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -93.680 Base-Backbone interact. energy: 0.858 local terms energy: -86.260173 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -14.514 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: 10 ===================================== Write number: 889 Temperature: 0.733333 Total energy: -350.324855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409185 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.001 local terms energy: -105.459805 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 6.084 (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: 4 ===================================== Write number: 889 Temperature: 0.777778 Total energy: -338.399510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.399510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.447963 (E_RNA) where: Base-Base interactions energy: -237.789 where: short stacking energy: -87.246 Base-Backbone interact. energy: -1.780 local terms energy: -98.878472 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -19.720 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: 6 ===================================== Write number: 889 Temperature: 0.822222 Total energy: -320.829114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.829114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.933238 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.611 local terms energy: -85.136995 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 889 Temperature: 0.866667 Total energy: -328.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.340093 (E_RNA) where: Base-Base interactions energy: -238.612 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.122 local terms energy: -90.865513 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 889 Temperature: 0.911111 Total energy: -316.214981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.214981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.636826 (E_RNA) where: Base-Base interactions energy: -239.508 where: short stacking energy: -96.044 Base-Backbone interact. energy: 1.461 local terms energy: -78.590208 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -18.658 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: 5 ===================================== Write number: 889 Temperature: 0.955556 Total energy: -259.221193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.221193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.133451 (E_RNA) where: Base-Base interactions energy: -178.260 where: short stacking energy: -77.501 Base-Backbone interact. energy: 2.033 local terms energy: -92.905720 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 9.912 (S_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: 889 Temperature: 1.000000 Total energy: -263.276764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.276764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.296638 (E_RNA) where: Base-Base interactions energy: -179.260 where: short stacking energy: -78.714 Base-Backbone interact. energy: -0.374 local terms energy: -85.661716 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 2.020 (S_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: 890 Temperature: 0.600000 Total energy: -387.949851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.996659 (E_RNA) where: Base-Base interactions energy: -271.817 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.412 local terms energy: -115.957808 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 890 Temperature: 0.644444 Total energy: -375.142751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.142751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.183677 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -103.823 Base-Backbone interact. energy: -1.095 local terms energy: -106.614566 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -25.605 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: 10 ===================================== Write number: 890 Temperature: 0.688889 Total energy: -347.554858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.554858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129881 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.043 local terms energy: -102.774410 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -27.298 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: 4, replica: 2 ===================================== Write number: 890 Temperature: 0.733333 Total energy: -348.294979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.294979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.342090 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.871 local terms energy: -94.255761 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -15.825 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: 890 Temperature: 0.777778 Total energy: -328.824278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.824278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.948770 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.389 local terms energy: -90.932711 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 890 Temperature: 0.822222 Total energy: -346.850399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.850399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.876590 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -94.829 Base-Backbone interact. energy: -1.204 local terms energy: -100.831739 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -19.945 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: 3 ===================================== Write number: 890 Temperature: 0.866667 Total energy: -322.907865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.907865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.126111 (E_RNA) where: Base-Base interactions energy: -233.869 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.634 local terms energy: -88.623473 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -17.801 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: 8, replica: 9 ===================================== Write number: 890 Temperature: 0.911111 Total energy: -335.697955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.759384 (E_RNA) where: Base-Base interactions energy: -239.944 where: short stacking energy: -98.458 Base-Backbone interact. energy: -0.491 local terms energy: -95.324697 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -18.270 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: 9, replica: 7 ===================================== Write number: 890 Temperature: 0.955556 Total energy: -265.246453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.246453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.168662 (E_RNA) where: Base-Base interactions energy: -180.949 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.584 local terms energy: -85.635009 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 1.922 (S_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: 1.000000 Total energy: -248.862265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.862265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.218528 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -86.499 Base-Backbone interact. energy: 3.238 local terms energy: -77.305437 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 10.356 (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: 8 ===================================== Write number: 891 Temperature: 0.600000 Total energy: -390.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.655954 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.042 local terms energy: -116.340683 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 891 Temperature: 0.644444 Total energy: -373.839559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.860024 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.402 local terms energy: -105.331268 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -24.746 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: 10 ===================================== Write number: 891 Temperature: 0.688889 Total energy: -350.169231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.169231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.312708 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.002 local terms energy: -102.928841 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 6.143 (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: 2 ===================================== Write number: 891 Temperature: 0.733333 Total energy: -343.070988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.070988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.253596 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.745 local terms energy: -93.771115 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -14.598 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: 6 ===================================== Write number: 891 Temperature: 0.777778 Total energy: -330.719200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.839071 (E_RNA) where: Base-Base interactions energy: -239.676 where: short stacking energy: -93.114 Base-Backbone interact. energy: -1.451 local terms energy: -90.687500 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 891 Temperature: 0.822222 Total energy: -344.114133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.114133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.114133 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -97.981 Base-Backbone interact. energy: -1.125 local terms energy: -100.508245 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 891 Temperature: 0.866667 Total energy: -314.537234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.537234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601796 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -87.088 Base-Backbone interact. energy: 0.504 local terms energy: -91.868199 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -20.586 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: 7 ===================================== Write number: 891 Temperature: 0.911111 Total energy: -275.624505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.624505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420044 (E_RNA) where: Base-Base interactions energy: -196.769 where: short stacking energy: -84.342 Base-Backbone interact. energy: 2.979 local terms energy: -85.371631 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 891 Temperature: 0.955556 Total energy: -318.903911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.903911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.053188 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -88.796 Base-Backbone interact. energy: 0.840 local terms energy: -92.415930 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 891 Temperature: 1.000000 Total energy: -252.160308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.160308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.914757 (E_RNA) where: Base-Base interactions energy: -180.757 where: short stacking energy: -79.417 Base-Backbone interact. energy: 0.431 local terms energy: -81.588162 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 9.754 (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: 1 ===================================== Write number: 892 Temperature: 0.600000 Total energy: -376.484458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.484458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655194 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.172 local terms energy: -109.814771 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -25.353 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: 8 ===================================== Write number: 892 Temperature: 0.644444 Total energy: -387.141375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.141375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.342514 (E_RNA) where: Base-Base interactions energy: -270.237 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.488 local terms energy: -116.618217 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -30.640 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: 2 ===================================== Write number: 892 Temperature: 0.688889 Total energy: -340.658391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.658391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.689369 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -86.069 Base-Backbone interact. energy: -0.866 local terms energy: -89.506841 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -13.876 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: 10 ===================================== Write number: 892 Temperature: 0.733333 Total energy: -350.127113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.127113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677944 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.001 local terms energy: -101.491739 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 6.551 (S_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: 892 Temperature: 0.777778 Total energy: -347.112577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.112577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.135872 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -102.427 Base-Backbone interact. energy: -1.594 local terms energy: -94.229857 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.327 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: 6, replica: 6 ===================================== Write number: 892 Temperature: 0.822222 Total energy: -328.798824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.798824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.066107 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -90.474 Base-Backbone interact. energy: -0.186 local terms energy: -86.919659 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 892 Temperature: 0.866667 Total energy: -321.889345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.889345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.559300 (E_RNA) where: Base-Base interactions energy: -234.223 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.805 local terms energy: -87.531437 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.670 (S_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: 892 Temperature: 0.911111 Total energy: -269.979337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.913818 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.360 local terms energy: -83.979305 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 892 Temperature: 0.955556 Total energy: -266.519196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.519196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.235128 (E_RNA) where: Base-Base interactions energy: -193.035 where: short stacking energy: -81.969 Base-Backbone interact. energy: 0.310 local terms energy: -85.556735 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 892 Temperature: 1.000000 Total energy: -300.588767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.588767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.776985 (E_RNA) where: Base-Base interactions energy: -222.725 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.370 local terms energy: -77.700021 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 893 Temperature: 0.600000 Total energy: -377.959432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.959432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004878 (E_RNA) where: Base-Base interactions energy: -270.614 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.560 local terms energy: -106.829996 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -25.970 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: 893 Temperature: 0.644444 Total energy: -391.660410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.660410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.703984 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.001 local terms energy: -114.680555 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -31.393 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: 893 Temperature: 0.688889 Total energy: -349.406831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.406831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.406831 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.525 local terms energy: -98.546728 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -16.387 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: 893 Temperature: 0.733333 Total energy: -346.030043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.030043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.057676 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.869 local terms energy: -99.901560 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -19.516 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: 5, replica: 10 ===================================== Write number: 893 Temperature: 0.777778 Total energy: -348.202911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.202911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.899957 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.042 local terms energy: -107.083850 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -29.414 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: 6, replica: 3 ===================================== Write number: 893 Temperature: 0.822222 Total energy: -331.078157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.078157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.795698 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -104.371 Base-Backbone interact. energy: -0.691 local terms energy: -83.919621 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -20.823 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: 893 Temperature: 0.866667 Total energy: -321.969614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999839 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -94.183 Base-Backbone interact. energy: -0.512 local terms energy: -93.854038 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 893 Temperature: 0.911111 Total energy: -260.372373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.857666 (E_RNA) where: Base-Base interactions energy: -175.815 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.717 local terms energy: -93.325772 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 9.485 (S_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: 893 Temperature: 0.955556 Total energy: -258.406518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.406518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.484131 (E_RNA) where: Base-Base interactions energy: -177.785 where: short stacking energy: -81.881 Base-Backbone interact. energy: 0.262 local terms energy: -82.960937 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 2.078 (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: 9 ===================================== Write number: 893 Temperature: 1.000000 Total energy: -299.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.704355 (E_RNA) where: Base-Base interactions energy: -222.246 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.330 local terms energy: -77.145671 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 894 Temperature: 0.600000 Total energy: -376.429034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.429034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.486034 (E_RNA) where: Base-Base interactions energy: -274.039 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.118 local terms energy: -102.329234 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -26.748 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: 8 ===================================== Write number: 894 Temperature: 0.644444 Total energy: -385.428025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445866 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.001 local terms energy: -111.334589 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 894 Temperature: 0.688889 Total energy: -351.482899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.482899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.491468 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -99.162 Base-Backbone interact. energy: -1.462 local terms energy: -101.018021 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -20.608 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: 2 ===================================== Write number: 894 Temperature: 0.733333 Total energy: -342.077978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.144422 (E_RNA) where: Base-Base interactions energy: -253.656 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.917 local terms energy: -87.829062 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.066 (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: 10 ===================================== Write number: 894 Temperature: 0.777778 Total energy: -345.993028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.993028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.170447 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.123 local terms energy: -106.442930 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 7.177 (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: 3 ===================================== Write number: 894 Temperature: 0.822222 Total energy: -338.167705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.167705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.999317 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -104.155 Base-Backbone interact. energy: 1.879 local terms energy: -88.379020 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -20.198 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: 7, replica: 6 ===================================== Write number: 894 Temperature: 0.866667 Total energy: -320.016311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.484642 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.269 local terms energy: -89.948256 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 894 Temperature: 0.911111 Total energy: -263.441096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.441096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355060 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -80.472 Base-Backbone interact. energy: -1.092 local terms energy: -89.656359 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 9.914 (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: 9 ===================================== Write number: 894 Temperature: 0.955556 Total energy: -297.190612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.190612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.469769 (E_RNA) where: Base-Base interactions energy: -219.187 where: short stacking energy: -84.458 Base-Backbone interact. energy: -0.253 local terms energy: -78.117544 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 894 Temperature: 1.000000 Total energy: -248.315402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.315402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.604582 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -74.328 Base-Backbone interact. energy: 0.434 local terms energy: -81.528356 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 895 Temperature: 0.600000 Total energy: -376.659137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.659137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.944444 (E_RNA) where: Base-Base interactions energy: -271.290 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.532 local terms energy: -105.122451 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -25.281 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: 895 Temperature: 0.644444 Total energy: -388.073870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.073870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207773 (E_RNA) where: Base-Base interactions energy: -274.545 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.410 local terms energy: -113.386890 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 895 Temperature: 0.688889 Total energy: -350.665297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.665297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.826982 (E_RNA) where: Base-Base interactions energy: -251.425 where: short stacking energy: -101.970 Base-Backbone interact. energy: -1.461 local terms energy: -97.941477 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -20.841 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: 2 ===================================== Write number: 895 Temperature: 0.733333 Total energy: -343.187566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.187566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.387366 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -91.716 Base-Backbone interact. energy: 0.066 local terms energy: -95.933896 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -16.755 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: 895 Temperature: 0.777778 Total energy: -345.502652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.502652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.653498 (E_RNA) where: Base-Base interactions energy: -246.523 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.001 local terms energy: -106.130233 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -28.654 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: 6, replica: 6 ===================================== Write number: 895 Temperature: 0.822222 Total energy: -314.498038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.498038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.206251 (E_RNA) where: Base-Base interactions energy: -232.760 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.108 local terms energy: -83.987899 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 895 Temperature: 0.866667 Total energy: -330.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.134944 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -93.756 Base-Backbone interact. energy: 0.101 local terms energy: -93.331345 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.668 (S_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: 0.911111 Total energy: -319.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406457 (E_RNA) where: Base-Base interactions energy: -231.551 where: short stacking energy: -91.817 Base-Backbone interact. energy: 2.500 local terms energy: -90.355138 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -18.113 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: 9, replica: 5 ===================================== Write number: 895 Temperature: 0.955556 Total energy: -276.145225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.145225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.754986 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.192 local terms energy: -92.754515 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 8.610 (S_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: 895 Temperature: 1.000000 Total energy: -249.328259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.328259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.801684 (E_RNA) where: Base-Base interactions energy: -173.288 where: short stacking energy: -67.444 Base-Backbone interact. energy: -0.412 local terms energy: -79.101627 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 3.473 (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: 8 ===================================== Write number: 896 Temperature: 0.600000 Total energy: -384.030952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030952 (E_RNA) where: Base-Base interactions energy: -271.157 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.050 local terms energy: -112.823739 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -31.231 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: 896 Temperature: 0.644444 Total energy: -367.894974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959211 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -100.761 Base-Backbone interact. energy: -1.219 local terms energy: -104.780950 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -25.430 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: 2 ===================================== Write number: 896 Temperature: 0.688889 Total energy: -348.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.001420 (E_RNA) where: Base-Base interactions energy: -251.182 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.645 local terms energy: -97.465321 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 896 Temperature: 0.733333 Total energy: -347.002759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.002759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.054509 (E_RNA) where: Base-Base interactions energy: -244.167 where: short stacking energy: -97.752 Base-Backbone interact. energy: -1.420 local terms energy: -101.467278 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -22.260 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: 5, replica: 10 ===================================== Write number: 896 Temperature: 0.777778 Total energy: -342.802433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.802433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.373569 (E_RNA) where: Base-Base interactions energy: -244.071 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.425 local terms energy: -105.877767 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -29.398 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: 6, replica: 6 ===================================== Write number: 896 Temperature: 0.822222 Total energy: -318.422819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.422819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.456021 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.735 local terms energy: -92.069649 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 896 Temperature: 0.866667 Total energy: -319.072925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161366 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -88.501 Base-Backbone interact. energy: 0.301 local terms energy: -89.632254 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -15.098 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: 3 ===================================== Write number: 896 Temperature: 0.911111 Total energy: -325.454492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.454492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.186288 (E_RNA) where: Base-Base interactions energy: -246.355 where: short stacking energy: -100.256 Base-Backbone interact. energy: 0.626 local terms energy: -80.457098 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.732 (S_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: 896 Temperature: 0.955556 Total energy: -269.820848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.820848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836999 (E_RNA) where: Base-Base interactions energy: -182.300 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.618 local terms energy: -96.919175 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -19.520 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: 10, replica: 7 ===================================== Write number: 896 Temperature: 1.000000 Total energy: -247.414043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.414043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.011499 (E_RNA) where: Base-Base interactions energy: -166.488 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.756 local terms energy: -83.568748 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 897 Temperature: 0.600000 Total energy: -383.166446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.166446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.261021 (E_RNA) where: Base-Base interactions energy: -268.885 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.123 local terms energy: -114.252765 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.697 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: 2 ===================================== Write number: 897 Temperature: 0.644444 Total energy: -349.509433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.509433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.535668 (E_RNA) where: Base-Base interactions energy: -252.739 where: short stacking energy: -91.881 Base-Backbone interact. energy: -1.673 local terms energy: -95.123400 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -16.218 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: 1 ===================================== Write number: 897 Temperature: 0.688889 Total energy: -378.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.292786 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -101.187 Base-Backbone interact. energy: -1.102 local terms energy: -109.306009 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.926 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: 4 ===================================== Write number: 897 Temperature: 0.733333 Total energy: -347.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.195694 (E_RNA) where: Base-Base interactions energy: -242.445 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.768 local terms energy: -103.982673 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -22.620 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: 897 Temperature: 0.777778 Total energy: -342.800034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.800034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.674881 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.469 local terms energy: -107.340364 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 7.875 (S_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: 897 Temperature: 0.822222 Total energy: -318.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.612150 (E_RNA) where: Base-Base interactions energy: -230.252 where: short stacking energy: -92.813 Base-Backbone interact. energy: 1.144 local terms energy: -89.624971 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 897 Temperature: 0.866667 Total energy: -319.453687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.453687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.492263 (E_RNA) where: Base-Base interactions energy: -236.114 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.561 local terms energy: -84.995908 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 897 Temperature: 0.911111 Total energy: -324.904207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.904207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.363382 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -95.968 Base-Backbone interact. energy: 1.489 local terms energy: -88.936367 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.459 (S_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: 0.955556 Total energy: -258.157976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.157976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767051 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.160 local terms energy: -95.145138 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 8.609 (S_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: 897 Temperature: 1.000000 Total energy: -255.115943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.115943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.196908 (E_RNA) where: Base-Base interactions energy: -174.774 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.182 local terms energy: -83.562992 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 898 Temperature: 0.600000 Total energy: -394.865606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.865606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.062778 (E_RNA) where: Base-Base interactions energy: -277.264 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.042 local terms energy: -117.757630 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -32.737 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: 2 ===================================== Write number: 898 Temperature: 0.644444 Total energy: -354.517795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.517795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.622726 (E_RNA) where: Base-Base interactions energy: -255.531 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.696 local terms energy: -98.892118 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 898 Temperature: 0.688889 Total energy: -382.343206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.343206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.357444 (E_RNA) where: Base-Base interactions energy: -271.630 where: short stacking energy: -103.293 Base-Backbone interact. energy: -1.026 local terms energy: -109.701813 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -26.975 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: 4 ===================================== Write number: 898 Temperature: 0.733333 Total energy: -351.361586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.361586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.464597 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -99.369 Base-Backbone interact. energy: -2.562 local terms energy: -103.768095 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -21.472 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: 898 Temperature: 0.777778 Total energy: -337.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.451047 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.527 local terms energy: -101.242771 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 7.217 (S_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: 898 Temperature: 0.822222 Total energy: -330.033727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.053581 (E_RNA) where: Base-Base interactions energy: -234.096 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.251 local terms energy: -95.706628 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -17.178 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: 898 Temperature: 0.866667 Total energy: -324.085070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.085070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.849346 (E_RNA) where: Base-Base interactions energy: -236.904 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.990 local terms energy: -86.954821 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.764 (S_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: 898 Temperature: 0.911111 Total energy: -307.651807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.651807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.895399 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -86.014 Base-Backbone interact. energy: 1.411 local terms energy: -84.704996 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 898 Temperature: 0.955556 Total energy: -251.888402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.888402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.504031 (E_RNA) where: Base-Base interactions energy: -180.944 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.497 local terms energy: -74.063012 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 3.616 (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: 898 Temperature: 1.000000 Total energy: -264.967507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.967507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.630544 (E_RNA) where: Base-Base interactions energy: -185.834 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.729 local terms energy: -86.199762 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 899 Temperature: 0.600000 Total energy: -386.653626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777324 (E_RNA) where: Base-Base interactions energy: -267.438 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.000 local terms energy: -119.339093 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -31.172 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: 1 ===================================== Write number: 899 Temperature: 0.644444 Total energy: -375.018224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.018224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084802 (E_RNA) where: Base-Base interactions energy: -267.282 where: short stacking energy: -105.577 Base-Backbone interact. energy: -0.692 local terms energy: -107.110035 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -27.299 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: 2 ===================================== Write number: 899 Temperature: 0.688889 Total energy: -346.824703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.824703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832987 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -89.644 Base-Backbone interact. energy: 0.291 local terms energy: -98.868382 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 899 Temperature: 0.733333 Total energy: -345.866416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.866416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.918055 (E_RNA) where: Base-Base interactions energy: -242.461 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.397 local terms energy: -103.060419 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -20.113 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: 10 ===================================== Write number: 899 Temperature: 0.777778 Total energy: -333.163461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.163461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031503 (E_RNA) where: Base-Base interactions energy: -238.355 where: short stacking energy: -105.780 Base-Backbone interact. energy: 0.630 local terms energy: -102.305971 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 6.868 (S_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: 899 Temperature: 0.822222 Total energy: -328.309802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.309802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.805030 (E_RNA) where: Base-Base interactions energy: -233.991 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.533 local terms energy: -94.281114 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -21.339 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: 7, replica: 9 ===================================== Write number: 899 Temperature: 0.866667 Total energy: -318.831598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.831598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.891157 (E_RNA) where: Base-Base interactions energy: -229.917 where: short stacking energy: -90.551 Base-Backbone interact. energy: -0.311 local terms energy: -88.662472 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -17.914 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: 6 ===================================== Write number: 899 Temperature: 0.911111 Total energy: -324.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.215905 (E_RNA) where: Base-Base interactions energy: -244.100 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.251 local terms energy: -81.698049 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 899 Temperature: 0.955556 Total energy: -273.168860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.168860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.192565 (E_RNA) where: Base-Base interactions energy: -190.925 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.094 local terms energy: -85.173774 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 3.024 (S_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: 899 Temperature: 1.000000 Total energy: -249.627406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.079310 (E_RNA) where: Base-Base interactions energy: -174.594 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.520 local terms energy: -87.447738 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 900 Temperature: 0.600000 Total energy: -389.715673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.889614 (E_RNA) where: Base-Base interactions energy: -270.630 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.000 local terms energy: -119.259723 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -30.942 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: 900 Temperature: 0.644444 Total energy: -374.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.731495 (E_RNA) where: Base-Base interactions energy: -265.173 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.473 local terms energy: -109.085899 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -26.185 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: 4 ===================================== Write number: 900 Temperature: 0.688889 Total energy: -355.113845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.113845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.239108 (E_RNA) where: Base-Base interactions energy: -250.201 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.856 local terms energy: -104.182396 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -21.859 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: 2 ===================================== Write number: 900 Temperature: 0.733333 Total energy: -349.219613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.219613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.290737 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.116 local terms energy: -98.565983 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 900 Temperature: 0.777778 Total energy: -336.293381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.293381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.878469 (E_RNA) where: Base-Base interactions energy: -240.836 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.989 local terms energy: -95.383078 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 900 Temperature: 0.822222 Total energy: -334.039411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.039411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.514525 (E_RNA) where: Base-Base interactions energy: -240.928 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.297 local terms energy: -99.289718 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 6.475 (S_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: 900 Temperature: 0.866667 Total energy: -323.926832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.317155 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -93.646 Base-Backbone interact. energy: -1.118 local terms energy: -88.489967 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 900 Temperature: 0.911111 Total energy: -323.260650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.260650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.339226 (E_RNA) where: Base-Base interactions energy: -237.705 where: short stacking energy: -97.336 Base-Backbone interact. energy: -0.337 local terms energy: -85.609369 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.079 (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: 900 Temperature: 0.955556 Total energy: -265.962791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.962791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.207875 (E_RNA) where: Base-Base interactions energy: -189.247 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.249 local terms energy: -91.696079 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 14.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 900 Temperature: 1.000000 Total energy: -273.043314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.142705 (E_RNA) where: Base-Base interactions energy: -188.873 where: short stacking energy: -76.530 Base-Backbone interact. energy: 0.280 local terms energy: -88.549419 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 4.099 (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: 8 ===================================== Write number: 901 Temperature: 0.600000 Total energy: -388.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462018 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.000 local terms energy: -116.138629 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -31.749 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: 1 ===================================== Write number: 901 Temperature: 0.644444 Total energy: -370.704861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.835088 (E_RNA) where: Base-Base interactions energy: -264.369 where: short stacking energy: -102.144 Base-Backbone interact. energy: -0.553 local terms energy: -105.912902 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -26.611 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: 4 ===================================== Write number: 901 Temperature: 0.688889 Total energy: -353.554354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.554354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.737617 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -103.592 Base-Backbone interact. energy: -0.761 local terms energy: -102.407378 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -23.246 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: 901 Temperature: 0.733333 Total energy: -339.024083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.024083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.857447 (E_RNA) where: Base-Base interactions energy: -246.606 where: short stacking energy: -96.150 Base-Backbone interact. energy: 0.130 local terms energy: -93.381244 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -23.325 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: 5, replica: 2 ===================================== Write number: 901 Temperature: 0.777778 Total energy: -336.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769653 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.796 local terms energy: -92.886333 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 901 Temperature: 0.822222 Total energy: -332.665708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.665708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.009057 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.697 local terms energy: -97.099962 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 6.343 (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: 6 ===================================== Write number: 901 Temperature: 0.866667 Total energy: -313.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184721 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.018 local terms energy: -77.037477 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -14.979 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: 8, replica: 9 ===================================== Write number: 901 Temperature: 0.911111 Total energy: -312.196995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.196995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.446838 (E_RNA) where: Base-Base interactions energy: -222.009 where: short stacking energy: -84.997 Base-Backbone interact. energy: 0.356 local terms energy: -91.194049 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 901 Temperature: 0.955556 Total energy: -260.163213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.163213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.596514 (E_RNA) where: Base-Base interactions energy: -183.514 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.795 local terms energy: -85.287745 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -18.926 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: 10, replica: 7 ===================================== Write number: 901 Temperature: 1.000000 Total energy: -263.509800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.509800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.991741 (E_RNA) where: Base-Base interactions energy: -190.751 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.663 local terms energy: -74.577935 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 2.482 (S_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: 902 Temperature: 0.600000 Total energy: -390.490555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.503302 (E_RNA) where: Base-Base interactions energy: -278.025 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.002 local terms energy: -112.610383 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 902 Temperature: 0.644444 Total energy: -381.711572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.711572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.760532 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -108.002 Base-Backbone interact. energy: -0.094 local terms energy: -108.945777 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -27.855 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: 4 ===================================== Write number: 902 Temperature: 0.688889 Total energy: -357.356010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.356010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.405046 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -101.184 Base-Backbone interact. energy: -1.196 local terms energy: -103.897858 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -23.551 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: 902 Temperature: 0.733333 Total energy: -329.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.211515 (E_RNA) where: Base-Base interactions energy: -234.531 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.620 local terms energy: -96.060402 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 1.499 (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: 10 ===================================== Write number: 902 Temperature: 0.777778 Total energy: -332.569346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379636 (E_RNA) where: Base-Base interactions energy: -233.403 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.375 local terms energy: -104.601705 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 5.810 (S_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: 902 Temperature: 0.822222 Total energy: -327.287391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.287391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.445848 (E_RNA) where: Base-Base interactions energy: -236.928 where: short stacking energy: -86.342 Base-Backbone interact. energy: -1.398 local terms energy: -90.493613 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 902 Temperature: 0.866667 Total energy: -317.223080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.320970 (E_RNA) where: Base-Base interactions energy: -226.982 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.258 local terms energy: -90.080482 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -15.998 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: 6 ===================================== Write number: 902 Temperature: 0.911111 Total energy: -314.486891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.486891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.557391 (E_RNA) where: Base-Base interactions energy: -225.589 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.144 local terms energy: -88.823864 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -17.249 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: 7 ===================================== Write number: 902 Temperature: 0.955556 Total energy: -269.997265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.997265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072380 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -73.778 Base-Backbone interact. energy: -1.022 local terms energy: -81.536983 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 902 Temperature: 1.000000 Total energy: -272.821458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.027902 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.654 local terms energy: -90.081852 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 903 Temperature: 0.600000 Total energy: -388.292933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.292933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.384984 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.082 local terms energy: -114.942482 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 903 Temperature: 0.644444 Total energy: -379.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.164240 (E_RNA) where: Base-Base interactions energy: -269.721 where: short stacking energy: -106.482 Base-Backbone interact. energy: -1.380 local terms energy: -108.063236 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -26.732 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: 4 ===================================== Write number: 903 Temperature: 0.688889 Total energy: -351.209125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.249046 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.910 local terms energy: -103.540495 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -23.314 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: 10 ===================================== Write number: 903 Temperature: 0.733333 Total energy: -340.526466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.526466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100667 (E_RNA) where: Base-Base interactions energy: -238.123 where: short stacking energy: -104.769 Base-Backbone interact. energy: -0.306 local terms energy: -107.671494 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -27.959 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: 5, replica: 3 ===================================== Write number: 903 Temperature: 0.777778 Total energy: -330.556305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.556305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.068942 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.312 local terms energy: -91.072158 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 1.513 (S_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: 903 Temperature: 0.822222 Total energy: -320.051062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051062 (E_RNA) where: Base-Base interactions energy: -229.284 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.930 local terms energy: -89.935512 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 903 Temperature: 0.866667 Total energy: -326.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.494622 (E_RNA) where: Base-Base interactions energy: -240.588 where: short stacking energy: -84.550 Base-Backbone interact. energy: -1.022 local terms energy: -85.198241 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 903 Temperature: 0.911111 Total energy: -309.022198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.022198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.161608 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -90.857 Base-Backbone interact. energy: 0.004 local terms energy: -83.410488 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 903 Temperature: 0.955556 Total energy: -261.178776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.178776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.457854 (E_RNA) where: Base-Base interactions energy: -195.948 where: short stacking energy: -71.097 Base-Backbone interact. energy: 1.182 local terms energy: -70.285206 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 903 Temperature: 1.000000 Total energy: -262.329561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.329561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.722428 (E_RNA) where: Base-Base interactions energy: -185.203 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.471 local terms energy: -87.610653 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 904 Temperature: 0.600000 Total energy: -379.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.953345 (E_RNA) where: Base-Base interactions energy: -268.923 where: short stacking energy: -107.315 Base-Backbone interact. energy: -1.278 local terms energy: -109.752832 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -26.378 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: 904 Temperature: 0.644444 Total energy: -387.664674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.664674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.770446 (E_RNA) where: Base-Base interactions energy: -275.490 where: short stacking energy: -121.784 Base-Backbone interact. energy: -0.041 local terms energy: -112.460232 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 904 Temperature: 0.688889 Total energy: -340.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.883457 (E_RNA) where: Base-Base interactions energy: -239.124 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.092 local terms energy: -109.051200 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 904 Temperature: 0.733333 Total energy: -349.460429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.460429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.548546 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.573 local terms energy: -103.685242 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -22.922 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: 9 ===================================== Write number: 904 Temperature: 0.777778 Total energy: -326.985426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.985426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.050759 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.205 local terms energy: -89.496090 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 904 Temperature: 0.822222 Total energy: -334.915977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.915977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472782 (E_RNA) where: Base-Base interactions energy: -244.360 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.393 local terms energy: -90.914716 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 904 Temperature: 0.866667 Total energy: -328.527232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.527232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.651795 (E_RNA) where: Base-Base interactions energy: -244.732 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.238 local terms energy: -84.626282 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 904 Temperature: 0.911111 Total energy: -313.428587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.428587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.435586 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.161 local terms energy: -88.668040 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 904 Temperature: 0.955556 Total energy: -269.025652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.025652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.044430 (E_RNA) where: Base-Base interactions energy: -190.455 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.269 local terms energy: -88.476735 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 904 Temperature: 1.000000 Total energy: -263.032155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.032155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.900546 (E_RNA) where: Base-Base interactions energy: -178.702 where: short stacking energy: -77.187 Base-Backbone interact. energy: 0.603 local terms energy: -88.918379 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 905 Temperature: 0.600000 Total energy: -381.210321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.210321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.254796 (E_RNA) where: Base-Base interactions energy: -268.620 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.429 local terms energy: -112.205581 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -26.610 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: 8 ===================================== Write number: 905 Temperature: 0.644444 Total energy: -391.045037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.045037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.045037 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.000 local terms energy: -111.198458 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 905 Temperature: 0.688889 Total energy: -347.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858315 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.099 local terms energy: -110.798573 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 7.018 (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: 4 ===================================== Write number: 905 Temperature: 0.733333 Total energy: -345.995907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046480 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.496 local terms energy: -104.272325 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 905 Temperature: 0.777778 Total energy: -328.901741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.901741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949043 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.495 local terms energy: -88.188852 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 905 Temperature: 0.822222 Total energy: -330.661394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.871274 (E_RNA) where: Base-Base interactions energy: -240.039 where: short stacking energy: -102.292 Base-Backbone interact. energy: 1.396 local terms energy: -93.502988 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 905 Temperature: 0.866667 Total energy: -332.966275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.966275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.114906 (E_RNA) where: Base-Base interactions energy: -249.422 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.591 local terms energy: -84.891790 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 905 Temperature: 0.911111 Total energy: -312.646846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.646846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.698511 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -88.132 Base-Backbone interact. energy: -0.153 local terms energy: -84.617433 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 905 Temperature: 0.955556 Total energy: -275.035487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.636488 (E_RNA) where: Base-Base interactions energy: -196.444 where: short stacking energy: -82.260 Base-Backbone interact. energy: -0.187 local terms energy: -88.162413 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 905 Temperature: 1.000000 Total energy: -269.133086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.133086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209573 (E_RNA) where: Base-Base interactions energy: -196.402 where: short stacking energy: -80.437 Base-Backbone interact. energy: -0.866 local terms energy: -75.339727 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 906 Temperature: 0.600000 Total energy: -390.459696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.459696 (E_RNA) where: Base-Base interactions energy: -277.646 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.001 local terms energy: -112.813065 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.342 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: 2, replica: 1 ===================================== Write number: 906 Temperature: 0.644444 Total energy: -380.404645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.445380 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.084 local terms energy: -110.473211 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -26.554 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: 4 ===================================== Write number: 906 Temperature: 0.688889 Total energy: -346.723950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.215472 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -96.079 Base-Backbone interact. energy: 0.580 local terms energy: -106.341772 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.477 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: 4, replica: 10 ===================================== Write number: 906 Temperature: 0.733333 Total energy: -350.360865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.360865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.724580 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.044 local terms energy: -107.362100 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 7.364 (S_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: 906 Temperature: 0.777778 Total energy: -335.473137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.473137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.101716 (E_RNA) where: Base-Base interactions energy: -244.351 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.550 local terms energy: -91.437394 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 906 Temperature: 0.822222 Total energy: -321.640216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.640216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.667678 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.755 local terms energy: -85.482540 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -18.425 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: 906 Temperature: 0.866667 Total energy: -328.216619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.216619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.476879 (E_RNA) where: Base-Base interactions energy: -240.593 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.755 local terms energy: -88.598098 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 906 Temperature: 0.911111 Total energy: -306.036046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.036046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.072918 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.124 local terms energy: -85.152881 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 906 Temperature: 0.955556 Total energy: -262.648235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.244561 (E_RNA) where: Base-Base interactions energy: -184.661 where: short stacking energy: -78.156 Base-Backbone interact. energy: -0.015 local terms energy: -81.568732 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 3.596 (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: 5 ===================================== Write number: 906 Temperature: 1.000000 Total energy: -258.783668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.783668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.564742 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.139 local terms energy: -81.924260 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 907 Temperature: 0.600000 Total energy: -390.747103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.944127 (E_RNA) where: Base-Base interactions energy: -282.629 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.042 local terms energy: -108.272898 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -29.762 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: 1 ===================================== Write number: 907 Temperature: 0.644444 Total energy: -374.808081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.808081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880530 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.025 local terms energy: -113.759175 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -25.194 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: 4 ===================================== Write number: 907 Temperature: 0.688889 Total energy: -347.165245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.240203 (E_RNA) where: Base-Base interactions energy: -252.666 where: short stacking energy: -99.282 Base-Backbone interact. energy: 1.630 local terms energy: -96.347691 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 907 Temperature: 0.733333 Total energy: -347.984481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.984481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.722989 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.260 local terms energy: -106.286943 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 7.739 (S_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: 907 Temperature: 0.777778 Total energy: -333.058233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.058233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.113915 (E_RNA) where: Base-Base interactions energy: -241.466 where: short stacking energy: -99.437 Base-Backbone interact. energy: -0.943 local terms energy: -91.705172 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 1.056 (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: 907 Temperature: 0.822222 Total energy: -340.583282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.583282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.630050 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.813 local terms energy: -91.872616 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 907 Temperature: 0.866667 Total energy: -319.193742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556827 (E_RNA) where: Base-Base interactions energy: -225.343 where: short stacking energy: -87.837 Base-Backbone interact. energy: 0.110 local terms energy: -94.406587 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.363 (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: 6 ===================================== Write number: 907 Temperature: 0.911111 Total energy: -303.968601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.968601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206895 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.092 local terms energy: -88.690874 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 907 Temperature: 0.955556 Total energy: -268.157872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.157872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.042947 (E_RNA) where: Base-Base interactions energy: -191.633 where: short stacking energy: -82.602 Base-Backbone interact. energy: -0.433 local terms energy: -80.977460 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 4.885 (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: 907 Temperature: 1.000000 Total energy: -259.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.666825 (E_RNA) where: Base-Base interactions energy: -180.010 where: short stacking energy: -70.645 Base-Backbone interact. energy: 0.354 local terms energy: -94.174413 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 908 Temperature: 0.600000 Total energy: -383.598833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.622432 (E_RNA) where: Base-Base interactions energy: -274.303 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.430 local terms energy: -109.038836 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 908 Temperature: 0.644444 Total energy: -389.058494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.058494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.179298 (E_RNA) where: Base-Base interactions energy: -272.357 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.002 local terms energy: -116.819981 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -31.889 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: 10 ===================================== Write number: 908 Temperature: 0.688889 Total energy: -347.887203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.887203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.742585 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.022 local terms energy: -109.780422 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -28.414 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: 4, replica: 4 ===================================== Write number: 908 Temperature: 0.733333 Total energy: -343.753154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.789077 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.568 local terms energy: -102.616126 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -21.556 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: 2 ===================================== Write number: 908 Temperature: 0.777778 Total energy: -336.841219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.841219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.992408 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -88.892 Base-Backbone interact. energy: -0.777 local terms energy: -86.938286 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 908 Temperature: 0.822222 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: -328.520315 (E_RNA) where: Base-Base interactions energy: -239.746 where: short stacking energy: -92.137 Base-Backbone interact. energy: -1.226 local terms energy: -87.548084 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -18.563 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: 7, replica: 6 ===================================== Write number: 908 Temperature: 0.866667 Total energy: -315.128221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.128221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.333686 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.532 local terms energy: -81.573177 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 908 Temperature: 0.911111 Total energy: -303.286723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.286723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348828 (E_RNA) where: Base-Base interactions energy: -223.789 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.728 local terms energy: -78.831755 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -10.558 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: 7 ===================================== Write number: 908 Temperature: 0.955556 Total energy: -266.874395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.874395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.558413 (E_RNA) where: Base-Base interactions energy: -187.132 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.847 local terms energy: -83.579038 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 4.684 (S_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: 908 Temperature: 1.000000 Total energy: -257.256392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.256392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510730 (E_RNA) where: Base-Base interactions energy: -177.853 where: short stacking energy: -71.542 Base-Backbone interact. energy: 2.918 local terms energy: -98.575850 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 16.254 (S_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: 909 Temperature: 0.600000 Total energy: -375.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.979465 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.528 local terms energy: -108.408233 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 909 Temperature: 0.644444 Total energy: -388.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335145 (E_RNA) where: Base-Base interactions energy: -272.996 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.002 local terms energy: -115.337927 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.548 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: 909 Temperature: 0.688889 Total energy: -346.321565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.321565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.416044 (E_RNA) where: Base-Base interactions energy: -243.768 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.083 local terms energy: -108.565403 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 6.094 (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: 4 ===================================== Write number: 909 Temperature: 0.733333 Total energy: -342.111053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.249731 (E_RNA) where: Base-Base interactions energy: -244.884 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.580 local terms energy: -96.785884 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -23.815 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: 909 Temperature: 0.777778 Total energy: -342.686772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.686772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.770626 (E_RNA) where: Base-Base interactions energy: -247.217 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.853 local terms energy: -95.000305 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 909 Temperature: 0.822222 Total energy: -321.457103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.457103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.299228 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -87.432 Base-Backbone interact. energy: 0.506 local terms energy: -87.463519 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 909 Temperature: 0.866667 Total energy: -322.769182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.769182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.447218 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.702 local terms energy: -90.013310 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -15.734 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: 8, replica: 9 ===================================== Write number: 909 Temperature: 0.911111 Total energy: -308.815197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.815197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.872256 (E_RNA) where: Base-Base interactions energy: -217.716 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.380 local terms energy: -90.776775 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -14.001 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: 9, replica: 7 ===================================== Write number: 909 Temperature: 0.955556 Total energy: -270.345335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.345335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.841417 (E_RNA) where: Base-Base interactions energy: -191.425 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.297 local terms energy: -83.119116 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 4.496 (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: 5 ===================================== Write number: 909 Temperature: 1.000000 Total energy: -270.956789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.956789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.150792 (E_RNA) where: Base-Base interactions energy: -190.428 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.396 local terms energy: -94.326758 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 14.194 (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: 8 ===================================== Write number: 910 Temperature: 0.600000 Total energy: -389.973033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.973033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.022241 (E_RNA) where: Base-Base interactions energy: -275.849 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.006 local terms energy: -114.166798 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -32.429 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: 910 Temperature: 0.644444 Total energy: -375.525487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.525487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548709 (E_RNA) where: Base-Base interactions energy: -267.727 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.186 local terms energy: -107.635689 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -24.764 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: 10 ===================================== Write number: 910 Temperature: 0.688889 Total energy: -348.315349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.315349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323504 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.018 local terms energy: -106.492656 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 910 Temperature: 0.733333 Total energy: -345.163155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.163155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.189857 (E_RNA) where: Base-Base interactions energy: -239.304 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.786 local terms energy: -105.099854 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -21.905 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: 910 Temperature: 0.777778 Total energy: -314.964085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.662198 (E_RNA) where: Base-Base interactions energy: -229.371 where: short stacking energy: -89.920 Base-Backbone interact. energy: 0.564 local terms energy: -87.508891 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 910 Temperature: 0.822222 Total energy: -329.579524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.787190 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.672 local terms energy: -87.336989 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 910 Temperature: 0.866667 Total energy: -321.992162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.992162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.348648 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.585 local terms energy: -85.040451 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 910 Temperature: 0.911111 Total energy: -313.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542094 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -80.891 Base-Backbone interact. energy: -1.888 local terms energy: -84.089741 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -14.340 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: 9, replica: 5 ===================================== Write number: 910 Temperature: 0.955556 Total energy: -261.496322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.496322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.617547 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.073 local terms energy: -92.572936 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -15.438 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: 10, replica: 7 ===================================== Write number: 910 Temperature: 1.000000 Total energy: -258.824134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.554468 (E_RNA) where: Base-Base interactions energy: -182.408 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.412 local terms energy: -81.734974 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -15.922 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: 911 Temperature: 0.600000 Total energy: -389.521174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.582837 (E_RNA) where: Base-Base interactions energy: -273.428 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.048 local terms energy: -116.106363 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -30.937 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: 911 Temperature: 0.644444 Total energy: -376.919078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.919078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.005609 (E_RNA) where: Base-Base interactions energy: -270.643 where: short stacking energy: -101.971 Base-Backbone interact. energy: 0.077 local terms energy: -106.440036 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -25.821 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: 911 Temperature: 0.688889 Total energy: -353.377609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.377609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.997157 (E_RNA) where: Base-Base interactions energy: -249.647 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.079 local terms energy: -111.815773 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 911 Temperature: 0.733333 Total energy: -341.098607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.098607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.138213 (E_RNA) where: Base-Base interactions energy: -239.513 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.708 local terms energy: -100.978883 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 911 Temperature: 0.777778 Total energy: -318.282677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.282677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.915012 (E_RNA) where: Base-Base interactions energy: -236.394 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.804 local terms energy: -81.716899 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -18.113 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: 6, replica: 6 ===================================== Write number: 911 Temperature: 0.822222 Total energy: -321.568647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.568647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.641800 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.709 local terms energy: -87.757048 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -15.996 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: 7, replica: 2 ===================================== Write number: 911 Temperature: 0.866667 Total energy: -331.308251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.308251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.377210 (E_RNA) where: Base-Base interactions energy: -247.477 where: short stacking energy: -95.558 Base-Backbone interact. energy: -1.436 local terms energy: -82.760480 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 911 Temperature: 0.911111 Total energy: -273.259393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.259393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.951950 (E_RNA) where: Base-Base interactions energy: -195.525 where: short stacking energy: -80.603 Base-Backbone interact. energy: -0.269 local terms energy: -90.444159 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 12.693 (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: 9 ===================================== Write number: 911 Temperature: 0.955556 Total energy: -312.639086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.639086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.695493 (E_RNA) where: Base-Base interactions energy: -228.347 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.639 local terms energy: -83.710152 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -13.543 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: 7 ===================================== Write number: 911 Temperature: 1.000000 Total energy: -257.510359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.510359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.692692 (E_RNA) where: Base-Base interactions energy: -180.067 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.625 local terms energy: -84.866964 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 912 Temperature: 0.600000 Total energy: -381.566756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616616 (E_RNA) where: Base-Base interactions energy: -270.321 where: short stacking energy: -102.273 Base-Backbone interact. energy: -0.172 local terms energy: -111.202300 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 912 Temperature: 0.644444 Total energy: -388.383147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405308 (E_RNA) where: Base-Base interactions energy: -278.150 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.169 local terms energy: -110.086476 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -30.508 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: 4 ===================================== Write number: 912 Temperature: 0.688889 Total energy: -347.066385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129357 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -101.200 Base-Backbone interact. energy: -0.717 local terms energy: -99.215428 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 912 Temperature: 0.733333 Total energy: -351.158177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.158177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.131908 (E_RNA) where: Base-Base interactions energy: -251.699 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.078 local terms energy: -106.355125 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -26.914 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: 5, replica: 6 ===================================== Write number: 912 Temperature: 0.777778 Total energy: -330.399597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.399597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.477686 (E_RNA) where: Base-Base interactions energy: -235.151 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.019 local terms energy: -95.307820 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -15.614 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: 3 ===================================== Write number: 912 Temperature: 0.822222 Total energy: -313.696578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.696578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338996 (E_RNA) where: Base-Base interactions energy: -232.831 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.482 local terms energy: -81.289358 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 912 Temperature: 0.866667 Total energy: -273.397128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.397128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.550082 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.605 local terms energy: -90.725741 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 912 Temperature: 0.911111 Total energy: -323.821185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.915617 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.804 local terms energy: -89.292446 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -13.127 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: 9 ===================================== Write number: 912 Temperature: 0.955556 Total energy: -310.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.864232 (E_RNA) where: Base-Base interactions energy: -223.512 where: short stacking energy: -81.216 Base-Backbone interact. energy: -1.040 local terms energy: -86.312334 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -14.298 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: 10, replica: 7 ===================================== Write number: 912 Temperature: 1.000000 Total energy: -263.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.780333 (E_RNA) where: Base-Base interactions energy: -183.201 where: short stacking energy: -76.216 Base-Backbone interact. energy: -1.172 local terms energy: -83.410626 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 913 Temperature: 0.600000 Total energy: -380.897218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.897218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.900288 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.516 local terms energy: -107.053182 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 913 Temperature: 0.644444 Total energy: -384.128356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.186663 (E_RNA) where: Base-Base interactions energy: -274.019 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.000 local terms energy: -110.332121 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 913 Temperature: 0.688889 Total energy: -345.151400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.280941 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.938 local terms energy: -97.273789 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 913 Temperature: 0.733333 Total energy: -340.711431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.453576 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.320 local terms energy: -105.021466 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 7.742 (S_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: 913 Temperature: 0.777778 Total energy: -322.257980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.257980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460391 (E_RNA) where: Base-Base interactions energy: -232.818 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.237 local terms energy: -89.405422 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -18.177 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: 3 ===================================== Write number: 913 Temperature: 0.822222 Total energy: -326.078412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.078412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.809648 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.811 local terms energy: -97.241232 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.731 (S_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: 913 Temperature: 0.866667 Total energy: -280.718013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.718013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.457531 (E_RNA) where: Base-Base interactions energy: -197.954 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.150 local terms energy: -96.472504 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 913 Temperature: 0.911111 Total energy: -314.544393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641515 (E_RNA) where: Base-Base interactions energy: -232.796 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.865 local terms energy: -80.980970 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -9.774 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: 9 ===================================== Write number: 913 Temperature: 0.955556 Total energy: -312.238600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.238600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.682659 (E_RNA) where: Base-Base interactions energy: -224.924 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.449 local terms energy: -87.418866 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 913 Temperature: 1.000000 Total energy: -261.510097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.510097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.922503 (E_RNA) where: Base-Base interactions energy: -190.304 where: short stacking energy: -84.251 Base-Backbone interact. energy: -0.551 local terms energy: -75.067872 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 4.412 (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: 8 ===================================== Write number: 914 Temperature: 0.600000 Total energy: -388.226586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.226586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.280753 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.041 local terms energy: -117.561343 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 914 Temperature: 0.644444 Total energy: -374.358427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.358427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404247 (E_RNA) where: Base-Base interactions energy: -268.956 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.617 local terms energy: -104.830731 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -26.110 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: 10 ===================================== Write number: 914 Temperature: 0.688889 Total energy: -349.158096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.158096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.850600 (E_RNA) where: Base-Base interactions energy: -247.291 where: short stacking energy: -109.948 Base-Backbone interact. energy: -0.064 local terms energy: -108.495534 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 6.693 (S_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: 914 Temperature: 0.733333 Total energy: -343.686042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.686042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.728230 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.864 local terms energy: -91.136133 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 914 Temperature: 0.777778 Total energy: -328.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339324 (E_RNA) where: Base-Base interactions energy: -229.488 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.830 local terms energy: -99.022258 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.966 (S_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: 914 Temperature: 0.822222 Total energy: -322.277073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.277073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.380388 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.020 local terms energy: -84.411665 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.103 (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: 2 ===================================== Write number: 914 Temperature: 0.866667 Total energy: -316.696947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.696947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.792854 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -83.958 Base-Backbone interact. energy: -0.972 local terms energy: -82.585475 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -10.336 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: 5 ===================================== Write number: 914 Temperature: 0.911111 Total energy: -279.173225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.173225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.197043 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -86.288 Base-Backbone interact. energy: 1.874 local terms energy: -94.064507 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 14.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 914 Temperature: 0.955556 Total energy: -313.843513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.995225 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -86.393 Base-Backbone interact. energy: -1.098 local terms energy: -88.783764 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -15.329 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: 10, replica: 7 ===================================== Write number: 914 Temperature: 1.000000 Total energy: -262.846779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.846779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119700 (E_RNA) where: Base-Base interactions energy: -187.336 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.514 local terms energy: -78.269766 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 3.273 (S_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: 915 Temperature: 0.600000 Total energy: -390.778170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.805654 (E_RNA) where: Base-Base interactions energy: -276.444 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.156 local terms energy: -114.205401 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -30.900 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: 10 ===================================== Write number: 915 Temperature: 0.644444 Total energy: -356.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.148076 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.022 local terms energy: -110.978555 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -29.071 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: 3, replica: 1 ===================================== Write number: 915 Temperature: 0.688889 Total energy: -368.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617689 (E_RNA) where: Base-Base interactions energy: -260.973 where: short stacking energy: -98.505 Base-Backbone interact. energy: -0.696 local terms energy: -106.949297 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -25.958 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: 3 ===================================== Write number: 915 Temperature: 0.733333 Total energy: -332.607944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.607944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.463765 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -99.863 Base-Backbone interact. energy: 0.329 local terms energy: -91.590640 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 915 Temperature: 0.777778 Total energy: -341.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.242679 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.844 local terms energy: -102.684701 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -22.966 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: 915 Temperature: 0.822222 Total energy: -327.402507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.402507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.430203 (E_RNA) where: Base-Base interactions energy: -239.641 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.074 local terms energy: -87.715069 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -11.772 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: 6 ===================================== Write number: 915 Temperature: 0.866667 Total energy: -317.779197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.960776 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -91.775 Base-Backbone interact. energy: -0.398 local terms energy: -82.405378 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 915 Temperature: 0.911111 Total energy: -301.636704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.636704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.824619 (E_RNA) where: Base-Base interactions energy: -219.121 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.425 local terms energy: -82.278862 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -13.234 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: 9, replica: 5 ===================================== Write number: 915 Temperature: 0.955556 Total energy: -267.992297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.992297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.241472 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -82.629 Base-Backbone interact. energy: 0.920 local terms energy: -91.775986 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 17.249 (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: 7 ===================================== Write number: 915 Temperature: 1.000000 Total energy: -250.309671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.309671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.112266 (E_RNA) where: Base-Base interactions energy: -175.408 where: short stacking energy: -69.957 Base-Backbone interact. energy: -0.714 local terms energy: -76.990792 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 2.803 (S_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: 916 Temperature: 0.600000 Total energy: -395.560275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.560275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.676723 (E_RNA) where: Base-Base interactions energy: -275.705 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.149 local terms energy: -119.822308 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -31.896 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: 10 ===================================== Write number: 916 Temperature: 0.644444 Total energy: -352.696961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.696961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.555844 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.220 local terms energy: -111.285082 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 916 Temperature: 0.688889 Total energy: -370.110706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.110706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.130086 (E_RNA) where: Base-Base interactions energy: -265.349 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.912 local terms energy: -103.869641 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -25.084 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: 916 Temperature: 0.733333 Total energy: -337.186646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.186646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.914087 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -100.487 Base-Backbone interact. energy: -1.379 local terms energy: -92.544109 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 916 Temperature: 0.777778 Total energy: -340.379670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.379670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.538782 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -86.370 Base-Backbone interact. energy: -1.128 local terms energy: -94.976086 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -13.157 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: 4 ===================================== Write number: 916 Temperature: 0.822222 Total energy: -339.678453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.678453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.908788 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -103.095 Base-Backbone interact. energy: 0.066 local terms energy: -96.600214 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -18.491 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: 6 ===================================== Write number: 916 Temperature: 0.866667 Total energy: -322.098339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.280257 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.439 local terms energy: -86.210664 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 916 Temperature: 0.911111 Total energy: -299.524326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707956 (E_RNA) where: Base-Base interactions energy: -217.996 where: short stacking energy: -78.122 Base-Backbone interact. energy: 0.419 local terms energy: -82.130720 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -10.299 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: 7 ===================================== Write number: 916 Temperature: 0.955556 Total energy: -263.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.359895 (E_RNA) where: Base-Base interactions energy: -191.528 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.236 local terms energy: -74.914064 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 3.184 (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: 916 Temperature: 1.000000 Total energy: -259.128233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.128233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.016431 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.499 local terms energy: -83.076919 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 10.888 (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: 8 ===================================== Write number: 917 Temperature: 0.600000 Total energy: -397.240447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.273367 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -118.442 Base-Backbone interact. energy: -0.281 local terms energy: -120.317936 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -32.967 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: 917 Temperature: 0.644444 Total energy: -370.879557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899125 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.833 local terms energy: -110.366956 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -24.656 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: 10 ===================================== Write number: 917 Temperature: 0.688889 Total energy: -352.944364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778947 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.074 local terms energy: -108.781697 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 6.835 (S_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: 917 Temperature: 0.733333 Total energy: -330.777033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.777033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.165381 (E_RNA) where: Base-Base interactions energy: -245.748 where: short stacking energy: -87.810 Base-Backbone interact. energy: -0.152 local terms energy: -85.265040 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -13.232 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: 5, replica: 3 ===================================== Write number: 917 Temperature: 0.777778 Total energy: -334.093542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.093542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043136 (E_RNA) where: Base-Base interactions energy: -240.453 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.433 local terms energy: -94.572789 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.950 (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: 6 ===================================== Write number: 917 Temperature: 0.822222 Total energy: -324.279616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.279616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.418336 (E_RNA) where: Base-Base interactions energy: -241.102 where: short stacking energy: -89.686 Base-Backbone interact. energy: 0.608 local terms energy: -84.277156 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 917 Temperature: 0.866667 Total energy: -330.289035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.289035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.675495 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -87.531 Base-Backbone interact. energy: -2.319 local terms energy: -97.709065 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.619 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: 9 ===================================== Write number: 917 Temperature: 0.911111 Total energy: -312.429728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.429728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.575186 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.555 local terms energy: -92.518721 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -9.869 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: 7 ===================================== Write number: 917 Temperature: 0.955556 Total energy: -255.808367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.419261 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.599 local terms energy: -70.096916 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 917 Temperature: 1.000000 Total energy: -261.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.756439 (E_RNA) where: Base-Base interactions energy: -189.742 where: short stacking energy: -77.583 Base-Backbone interact. energy: -0.996 local terms energy: -81.018639 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 9.967 (S_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: 918 Temperature: 0.600000 Total energy: -384.542992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.988298 (E_RNA) where: Base-Base interactions energy: -268.878 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.000 local terms energy: -116.110439 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -32.554 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: 1 ===================================== Write number: 918 Temperature: 0.644444 Total energy: -374.859293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.859293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.960106 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.743 local terms energy: -111.024903 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -22.676 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: 10 ===================================== Write number: 918 Temperature: 0.688889 Total energy: -356.221578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.221578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.043747 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -110.142 Base-Backbone interact. energy: -0.068 local terms energy: -108.458031 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 6.822 (S_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: 918 Temperature: 0.733333 Total energy: -340.330788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.330788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.473655 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -93.342 Base-Backbone interact. energy: -1.085 local terms energy: -96.525159 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -12.865 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: 6 ===================================== Write number: 918 Temperature: 0.777778 Total energy: -341.554652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885079 (E_RNA) where: Base-Base interactions energy: -249.249 where: short stacking energy: -98.093 Base-Backbone interact. energy: 1.072 local terms energy: -93.707752 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -16.987 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: 3 ===================================== Write number: 918 Temperature: 0.822222 Total energy: -330.084755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.785849 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -92.856 Base-Backbone interact. energy: 1.500 local terms energy: -89.648182 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -21.695 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: 7, replica: 9 ===================================== Write number: 918 Temperature: 0.866667 Total energy: -311.242566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.242566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.516897 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.471 local terms energy: -87.342977 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -12.235 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: 918 Temperature: 0.911111 Total energy: -330.410166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.410166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.619658 (E_RNA) where: Base-Base interactions energy: -237.869 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.830 local terms energy: -92.148314 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 918 Temperature: 0.955556 Total energy: -264.444007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.444007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.875455 (E_RNA) where: Base-Base interactions energy: -191.615 where: short stacking energy: -80.538 Base-Backbone interact. energy: -1.013 local terms energy: -81.247561 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 9.431 (S_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: 918 Temperature: 1.000000 Total energy: -236.719937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.719937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.878125 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -65.895 Base-Backbone interact. energy: -0.244 local terms energy: -71.420031 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 2.158 (S_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: 919 Temperature: 0.600000 Total energy: -393.905806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.905806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.097301 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.001 local terms energy: -116.191016 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -32.485 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: 1 ===================================== Write number: 919 Temperature: 0.644444 Total energy: -373.011543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.011543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.059883 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.782 local terms energy: -101.840972 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.094 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: 919 Temperature: 0.688889 Total energy: -348.649566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.649566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.056853 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.311 local terms energy: -102.636640 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 7.407 (S_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: 919 Temperature: 0.733333 Total energy: -349.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.980433 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.129 local terms energy: -93.850194 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 919 Temperature: 0.777778 Total energy: -339.317103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.317103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.389098 (E_RNA) where: Base-Base interactions energy: -242.620 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.937 local terms energy: -95.832061 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -16.286 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: 919 Temperature: 0.822222 Total energy: -328.857146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.688216 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.279 local terms energy: -92.369778 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.831 (S_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: 0.866667 Total energy: -307.399299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.399299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.429342 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.433 local terms energy: -79.663957 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -12.834 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: 4 ===================================== Write number: 919 Temperature: 0.911111 Total energy: -315.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.660468 (E_RNA) where: Base-Base interactions energy: -222.462 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.821 local terms energy: -94.395717 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 919 Temperature: 0.955556 Total energy: -276.785662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.882860 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -90.099 Base-Backbone interact. energy: 0.066 local terms energy: -87.743346 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 919 Temperature: 1.000000 Total energy: -240.360227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.360227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.186592 (E_RNA) where: Base-Base interactions energy: -164.409 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.398 local terms energy: -79.379670 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 3.826 (S_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: 920 Temperature: 0.600000 Total energy: -374.993590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018952 (E_RNA) where: Base-Base interactions energy: -266.584 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.769 local terms energy: -107.665825 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -24.710 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: 8 ===================================== Write number: 920 Temperature: 0.644444 Total energy: -395.420479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.615144 (E_RNA) where: Base-Base interactions energy: -275.649 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.239 local terms energy: -119.730280 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 920 Temperature: 0.688889 Total energy: -355.836052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.836052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.766700 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -108.739 Base-Backbone interact. energy: -0.038 local terms energy: -107.964736 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 6.931 (S_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: 920 Temperature: 0.733333 Total energy: -346.419492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.419492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.167169 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -96.846 Base-Backbone interact. energy: 0.112 local terms energy: -89.802266 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 920 Temperature: 0.777778 Total energy: -337.959545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.314289 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.157 local terms energy: -95.945695 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -23.971 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: 2 ===================================== Write number: 920 Temperature: 0.822222 Total energy: -331.461884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.461884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.644819 (E_RNA) where: Base-Base interactions energy: -246.357 where: short stacking energy: -91.082 Base-Backbone interact. energy: 0.783 local terms energy: -86.071001 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -14.231 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: 4 ===================================== Write number: 920 Temperature: 0.866667 Total energy: -339.045062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.110938 (E_RNA) where: Base-Base interactions energy: -237.854 where: short stacking energy: -90.053 Base-Backbone interact. energy: -1.236 local terms energy: -100.419048 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 920 Temperature: 0.911111 Total energy: -300.263915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.263915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.331345 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -78.704 Base-Backbone interact. energy: -0.624 local terms energy: -76.077129 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -13.321 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: 5 ===================================== Write number: 920 Temperature: 0.955556 Total energy: -286.566009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.566009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722138 (E_RNA) where: Base-Base interactions energy: -208.234 where: short stacking energy: -96.115 Base-Backbone interact. energy: -0.367 local terms energy: -91.458282 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 13.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 920 Temperature: 1.000000 Total energy: -250.854490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.854490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.305258 (E_RNA) where: Base-Base interactions energy: -174.977 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.377 local terms energy: -78.951003 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 3.451 (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: 1 ===================================== Write number: 921 Temperature: 0.600000 Total energy: -375.221259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.221259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294855 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.688 local terms energy: -108.759698 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -23.055 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: 921 Temperature: 0.644444 Total energy: -388.203211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.203211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203211 (E_RNA) where: Base-Base interactions energy: -274.612 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.238 local terms energy: -113.393121 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 921 Temperature: 0.688889 Total energy: -355.928250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.928250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533488 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.401 local terms energy: -107.821284 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 7.605 (S_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: 921 Temperature: 0.733333 Total energy: -344.352668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.352668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935831 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.429 local terms energy: -91.337469 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.583 (S_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: 921 Temperature: 0.777778 Total energy: -340.623325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.623325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.872540 (E_RNA) where: Base-Base interactions energy: -249.426 where: short stacking energy: -95.502 Base-Backbone interact. energy: 0.939 local terms energy: -92.750150 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 921 Temperature: 0.822222 Total energy: -337.031290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.031290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.063617 (E_RNA) where: Base-Base interactions energy: -238.762 where: short stacking energy: -92.369 Base-Backbone interact. energy: -1.274 local terms energy: -97.078358 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 921 Temperature: 0.866667 Total energy: -328.258708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.258708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.490052 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.991 local terms energy: -90.866191 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -14.904 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: 5 ===================================== Write number: 921 Temperature: 0.911111 Total energy: -280.721690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.721690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.060058 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -89.079 Base-Backbone interact. energy: -1.186 local terms energy: -92.095451 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 14.338 (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: 9 ===================================== Write number: 921 Temperature: 0.955556 Total energy: -296.724622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.724622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.904744 (E_RNA) where: Base-Base interactions energy: -215.839 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.400 local terms energy: -80.664973 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -12.797 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: 7 ===================================== Write number: 921 Temperature: 1.000000 Total energy: -251.049724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.612836 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -67.610 Base-Backbone interact. energy: 0.949 local terms energy: -67.261827 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 4.563 (S_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: 922 Temperature: 0.600000 Total energy: -393.769315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.769315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.769315 (E_RNA) where: Base-Base interactions energy: -279.714 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.010 local terms energy: -114.474393 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 922 Temperature: 0.644444 Total energy: -372.610828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.610828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.662606 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -99.946 Base-Backbone interact. energy: -1.117 local terms energy: -104.017273 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -25.850 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: 3 ===================================== Write number: 922 Temperature: 0.688889 Total energy: -340.909900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.909900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384973 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -98.288 Base-Backbone interact. energy: 0.378 local terms energy: -94.887384 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -22.893 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: 4, replica: 10 ===================================== Write number: 922 Temperature: 0.733333 Total energy: -344.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450424 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.625 local terms energy: -95.006420 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 6.525 (S_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: 922 Temperature: 0.777778 Total energy: -331.768678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.768678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.782915 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.875 local terms energy: -87.923189 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 922 Temperature: 0.822222 Total energy: -337.276829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.276829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.598974 (E_RNA) where: Base-Base interactions energy: -245.143 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.162 local terms energy: -92.453865 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 922 Temperature: 0.866667 Total energy: -327.103423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230119 (E_RNA) where: Base-Base interactions energy: -235.399 where: short stacking energy: -86.888 Base-Backbone interact. energy: -1.140 local terms energy: -90.691935 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -15.537 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: 8, replica: 5 ===================================== Write number: 922 Temperature: 0.911111 Total energy: -275.836260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.836260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.474432 (E_RNA) where: Base-Base interactions energy: -199.039 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.473 local terms energy: -89.962338 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 13.638 (S_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: 0.955556 Total energy: -266.610921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.610921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.491169 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.371 local terms energy: -78.890916 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 3.880 (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: 9 ===================================== Write number: 922 Temperature: 1.000000 Total energy: -291.091197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.091197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.355705 (E_RNA) where: Base-Base interactions energy: -209.138 where: short stacking energy: -80.121 Base-Backbone interact. energy: 0.569 local terms energy: -82.786927 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -15.800 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: 8 ===================================== Write number: 923 Temperature: 0.600000 Total energy: -396.422843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.539131 (E_RNA) where: Base-Base interactions energy: -281.889 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.004 local terms energy: -114.645606 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -31.961 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: 1 ===================================== Write number: 923 Temperature: 0.644444 Total energy: -369.983384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.067273 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -99.760 Base-Backbone interact. energy: -0.188 local terms energy: -110.286046 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 923 Temperature: 0.688889 Total energy: -344.752645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.171227 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.664 local terms energy: -91.138830 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 923 Temperature: 0.733333 Total energy: -345.325740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.325740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.384870 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -90.758 Base-Backbone interact. energy: -1.003 local terms energy: -99.331509 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 923 Temperature: 0.777778 Total energy: -340.239720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.239720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.086335 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.098 local terms energy: -104.720591 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 7.847 (S_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: 923 Temperature: 0.822222 Total energy: -326.831676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.831676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.968572 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -85.608 Base-Backbone interact. energy: -0.935 local terms energy: -88.987184 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -14.979 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: 6 ===================================== Write number: 923 Temperature: 0.866667 Total energy: -346.675541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.675541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.735662 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.207 local terms energy: -96.100310 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 923 Temperature: 0.911111 Total energy: -271.117010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.117010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.992871 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.496 local terms energy: -88.253601 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 2.876 (S_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: 923 Temperature: 0.955556 Total energy: -280.497620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.497620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.519179 (E_RNA) where: Base-Base interactions energy: -195.393 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.998 local terms energy: -97.128925 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 13.022 (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: 9 ===================================== Write number: 923 Temperature: 1.000000 Total energy: -298.895780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.895780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.130864 (E_RNA) where: Base-Base interactions energy: -217.778 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.391 local terms energy: -80.961520 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -17.123 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: 1, replica: 8 ===================================== Write number: 924 Temperature: 0.600000 Total energy: -395.523648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.523648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533504 (E_RNA) where: Base-Base interactions energy: -280.183 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.041 local terms energy: -115.461047 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 924 Temperature: 0.644444 Total energy: -372.691077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.779466 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.676 local terms energy: -109.649805 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -26.180 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: 4 ===================================== Write number: 924 Temperature: 0.688889 Total energy: -345.206051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.206051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.355311 (E_RNA) where: Base-Base interactions energy: -242.920 where: short stacking energy: -86.552 Base-Backbone interact. energy: -0.571 local terms energy: -101.864501 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -20.608 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: 3 ===================================== Write number: 924 Temperature: 0.733333 Total energy: -336.773424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.342702 (E_RNA) where: Base-Base interactions energy: -254.568 where: short stacking energy: -98.642 Base-Backbone interact. energy: -0.178 local terms energy: -82.596514 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -20.324 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: 5, replica: 2 ===================================== Write number: 924 Temperature: 0.777778 Total energy: -337.927594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.927594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.958012 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -96.157 Base-Backbone interact. energy: -1.031 local terms energy: -93.731936 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -17.251 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: 924 Temperature: 0.822222 Total energy: -341.319143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.319143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880290 (E_RNA) where: Base-Base interactions energy: -251.139 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.093 local terms energy: -96.648014 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 6.561 (S_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: 924 Temperature: 0.866667 Total energy: -322.823585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.823585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.936263 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -87.895 Base-Backbone interact. energy: 0.312 local terms energy: -91.023294 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.113 (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: 7 ===================================== Write number: 924 Temperature: 0.911111 Total energy: -263.929436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.929436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.699582 (E_RNA) where: Base-Base interactions energy: -182.990 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.318 local terms energy: -84.391121 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 3.770 (S_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: 924 Temperature: 0.955556 Total energy: -303.034601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.034601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299880 (E_RNA) where: Base-Base interactions energy: -222.295 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.322 local terms energy: -80.713632 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 924 Temperature: 1.000000 Total energy: -272.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.685484 (E_RNA) where: Base-Base interactions energy: -195.064 where: short stacking energy: -82.305 Base-Backbone interact. energy: 2.790 local terms energy: -92.171688 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 925 Temperature: 0.600000 Total energy: -394.477915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.477915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.532698 (E_RNA) where: Base-Base interactions energy: -278.949 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.000 local terms energy: -115.583472 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -30.978 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: 925 Temperature: 0.644444 Total energy: -369.749427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.749427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163287 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.270 local terms energy: -104.196277 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -25.385 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: 3, replica: 4 ===================================== Write number: 925 Temperature: 0.688889 Total energy: -344.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.872504 (E_RNA) where: Base-Base interactions energy: -247.068 where: short stacking energy: -90.002 Base-Backbone interact. energy: -1.154 local terms energy: -96.650402 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -22.020 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: 925 Temperature: 0.733333 Total energy: -325.923935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.923935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.288642 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.547 local terms energy: -87.206391 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 925 Temperature: 0.777778 Total energy: -341.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.197166 (E_RNA) where: Base-Base interactions energy: -246.427 where: short stacking energy: -97.535 Base-Backbone interact. energy: -1.568 local terms energy: -93.202211 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -17.755 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: 10 ===================================== Write number: 925 Temperature: 0.822222 Total energy: -342.281782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.379354 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.073 local terms energy: -104.820732 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 925 Temperature: 0.866667 Total energy: -319.969073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.330522 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.142 local terms energy: -89.119781 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 925 Temperature: 0.911111 Total energy: -303.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.868644 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -86.461 Base-Backbone interact. energy: -0.775 local terms energy: -77.774827 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -12.903 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: 7 ===================================== Write number: 925 Temperature: 0.955556 Total energy: -257.057293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.057293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.036807 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -67.189 Base-Backbone interact. energy: 0.145 local terms energy: -77.464245 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 925 Temperature: 1.000000 Total energy: -268.446514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.446514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.872927 (E_RNA) where: Base-Base interactions energy: -190.182 where: short stacking energy: -81.184 Base-Backbone interact. energy: -0.570 local terms energy: -89.011011 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 10.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 926 Temperature: 0.600000 Total energy: -380.412167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.412167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.472983 (E_RNA) where: Base-Base interactions energy: -269.283 where: short stacking energy: -105.635 Base-Backbone interact. energy: -1.113 local terms energy: -110.077208 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -27.605 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: 8 ===================================== Write number: 926 Temperature: 0.644444 Total energy: -385.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.525659 (E_RNA) where: Base-Base interactions energy: -273.900 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.002 local terms energy: -111.623836 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -30.505 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: 3 ===================================== Write number: 926 Temperature: 0.688889 Total energy: -334.841903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.841903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.200050 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -96.102 Base-Backbone interact. energy: -1.011 local terms energy: -90.970838 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 926 Temperature: 0.733333 Total energy: -339.427728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.427728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496034 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -83.457 Base-Backbone interact. energy: -0.962 local terms energy: -95.588358 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -19.967 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: 926 Temperature: 0.777778 Total energy: -347.277564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.277564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409735 (E_RNA) where: Base-Base interactions energy: -258.377 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.103 local terms energy: -95.930572 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 7.132 (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: 2 ===================================== Write number: 926 Temperature: 0.822222 Total energy: -328.189237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.189237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.328183 (E_RNA) where: Base-Base interactions energy: -240.730 where: short stacking energy: -95.228 Base-Backbone interact. energy: -1.594 local terms energy: -86.004464 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -12.854 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: 9 ===================================== Write number: 926 Temperature: 0.866667 Total energy: -310.102190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.102190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.207747 (E_RNA) where: Base-Base interactions energy: -231.746 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.476 local terms energy: -78.648785 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 926 Temperature: 0.911111 Total energy: -317.768116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.768116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893165 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.099 local terms energy: -76.172063 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -17.124 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: 5 ===================================== Write number: 926 Temperature: 0.955556 Total energy: -262.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.436551 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.414 local terms energy: -94.580317 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 926 Temperature: 1.000000 Total energy: -255.748453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.748453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.951968 (E_RNA) where: Base-Base interactions energy: -182.101 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.260 local terms energy: -78.920256 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 927 Temperature: 0.600000 Total energy: -375.979585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.039051 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -101.691 Base-Backbone interact. energy: -1.018 local terms energy: -108.335438 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -26.168 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: 927 Temperature: 0.644444 Total energy: -390.123543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.123543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.180551 (E_RNA) where: Base-Base interactions energy: -283.517 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.007 local terms energy: -107.524164 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 927 Temperature: 0.688889 Total energy: -332.688198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.688198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.224234 (E_RNA) where: Base-Base interactions energy: -249.982 where: short stacking energy: -102.272 Base-Backbone interact. energy: 0.240 local terms energy: -83.482162 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -19.137 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: 4, replica: 10 ===================================== Write number: 927 Temperature: 0.733333 Total energy: -346.865645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.865645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.659786 (E_RNA) where: Base-Base interactions energy: -248.200 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.162 local terms energy: -104.297866 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -25.667 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: 5, replica: 4 ===================================== Write number: 927 Temperature: 0.777778 Total energy: -336.707183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.707183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.847112 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -88.669 Base-Backbone interact. energy: -2.425 local terms energy: -94.948668 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -19.184 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: 9 ===================================== Write number: 927 Temperature: 0.822222 Total energy: -305.159317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.159317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204702 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.221 local terms energy: -80.852209 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 927 Temperature: 0.866667 Total energy: -333.501485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.501485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.641549 (E_RNA) where: Base-Base interactions energy: -242.073 where: short stacking energy: -95.442 Base-Backbone interact. energy: -2.182 local terms energy: -89.386558 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -13.804 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: 6 ===================================== Write number: 927 Temperature: 0.911111 Total energy: -322.441621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789069 (E_RNA) where: Base-Base interactions energy: -235.218 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.152 local terms energy: -88.007112 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 927 Temperature: 0.955556 Total energy: -254.215732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.215732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.606885 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -75.084 Base-Backbone interact. energy: -1.102 local terms energy: -83.321228 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 927 Temperature: 1.000000 Total energy: -250.992869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.992869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.843247 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -59.720 Base-Backbone interact. energy: 0.564 local terms energy: -65.801155 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 2.850 (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: 8 ===================================== Write number: 928 Temperature: 0.600000 Total energy: -390.687063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.687063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.748500 (E_RNA) where: Base-Base interactions energy: -277.504 where: short stacking energy: -121.733 Base-Backbone interact. energy: -0.001 local terms energy: -113.602875 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 928 Temperature: 0.644444 Total energy: -372.279108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.279108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378634 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -100.744 Base-Backbone interact. energy: -1.280 local terms energy: -101.940391 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -25.130 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: 10 ===================================== Write number: 928 Temperature: 0.688889 Total energy: -345.526399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.526399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.295333 (E_RNA) where: Base-Base interactions energy: -248.429 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.118 local terms energy: -104.748861 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -26.501 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: 4, replica: 3 ===================================== Write number: 928 Temperature: 0.733333 Total energy: -326.756861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.756861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.281321 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -97.480 Base-Backbone interact. energy: 0.711 local terms energy: -86.342070 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 928 Temperature: 0.777778 Total energy: -311.204768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.204768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.306855 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.673 local terms energy: -82.460064 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -11.748 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: 4 ===================================== Write number: 928 Temperature: 0.822222 Total energy: -327.629757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.629757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.702458 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -87.526 Base-Backbone interact. energy: -1.720 local terms energy: -92.304003 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -18.314 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: 6 ===================================== Write number: 928 Temperature: 0.866667 Total energy: -336.406236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.406236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.417485 (E_RNA) where: Base-Base interactions energy: -248.398 where: short stacking energy: -94.543 Base-Backbone interact. energy: 2.346 local terms energy: -90.843937 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 928 Temperature: 0.911111 Total energy: -322.647608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.647608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.850558 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -86.790 Base-Backbone interact. energy: -1.441 local terms energy: -88.588514 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -11.403 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: 7 ===================================== Write number: 928 Temperature: 0.955556 Total energy: -268.255412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.255412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.337144 (E_RNA) where: Base-Base interactions energy: -183.142 where: short stacking energy: -74.367 Base-Backbone interact. energy: -0.426 local terms energy: -88.769128 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 4.082 (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: 5 ===================================== Write number: 928 Temperature: 1.000000 Total energy: -247.769829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.710581 (E_RNA) where: Base-Base interactions energy: -172.739 where: short stacking energy: -71.603 Base-Backbone interact. energy: -1.405 local terms energy: -81.743323 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 7.941 (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: 8 ===================================== Write number: 929 Temperature: 0.600000 Total energy: -393.048425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097954 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.002 local terms energy: -117.283653 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 929 Temperature: 0.644444 Total energy: -373.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.403926 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.663 local terms energy: -107.963002 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -25.156 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: 10 ===================================== Write number: 929 Temperature: 0.688889 Total energy: -356.834116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.698636 (E_RNA) where: Base-Base interactions energy: -252.570 where: short stacking energy: -111.281 Base-Backbone interact. energy: -0.096 local terms energy: -111.032627 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 6.865 (S_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: 929 Temperature: 0.733333 Total energy: -313.463617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.463617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541619 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -79.147 Base-Backbone interact. energy: -1.524 local terms energy: -80.506252 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -12.879 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: 3 ===================================== Write number: 929 Temperature: 0.777778 Total energy: -323.670491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.190447 (E_RNA) where: Base-Base interactions energy: -245.587 where: short stacking energy: -94.947 Base-Backbone interact. energy: -0.300 local terms energy: -79.104675 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 929 Temperature: 0.822222 Total energy: -341.585916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.585916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.867682 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.293 local terms energy: -87.674697 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 929 Temperature: 0.866667 Total energy: -330.806529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.806529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916152 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -89.641 Base-Backbone interact. energy: 0.028 local terms energy: -93.386346 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -20.228 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: 2 ===================================== Write number: 929 Temperature: 0.911111 Total energy: -324.291220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.291220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431988 (E_RNA) where: Base-Base interactions energy: -235.685 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.939 local terms energy: -87.807727 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -12.530 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: 9, replica: 7 ===================================== Write number: 929 Temperature: 0.955556 Total energy: -268.005694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.005694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.949451 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -71.781 Base-Backbone interact. energy: -0.246 local terms energy: -85.061469 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 929 Temperature: 1.000000 Total energy: -246.519737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.519737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.709398 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -74.160 Base-Backbone interact. energy: -0.407 local terms energy: -81.109330 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 10.190 (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: 1 ===================================== Write number: 930 Temperature: 0.600000 Total energy: -373.886451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.886451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933365 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.725 local terms energy: -106.047443 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -24.916 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: 930 Temperature: 0.644444 Total energy: -381.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.491370 (E_RNA) where: Base-Base interactions energy: -272.764 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.122 local terms energy: -109.361663 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 930 Temperature: 0.688889 Total energy: -361.404625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.475040 (E_RNA) where: Base-Base interactions energy: -261.933 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.290 local terms energy: -106.251715 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 7.070 (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: 9 ===================================== Write number: 930 Temperature: 0.733333 Total energy: -324.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.475969 (E_RNA) where: Base-Base interactions energy: -231.668 where: short stacking energy: -89.218 Base-Backbone interact. energy: 0.195 local terms energy: -93.003279 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -15.937 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: 6 ===================================== Write number: 930 Temperature: 0.777778 Total energy: -331.662027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.953053 (E_RNA) where: Base-Base interactions energy: -241.037 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.370 local terms energy: -90.546747 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -19.747 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: 6, replica: 3 ===================================== Write number: 930 Temperature: 0.822222 Total energy: -317.721495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.365015 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.406 local terms energy: -81.550315 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 930 Temperature: 0.866667 Total energy: -321.566223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.566223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.781888 (E_RNA) where: Base-Base interactions energy: -240.217 where: short stacking energy: -89.315 Base-Backbone interact. energy: -0.044 local terms energy: -81.521406 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -10.496 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: 4 ===================================== Write number: 930 Temperature: 0.911111 Total energy: -335.139164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.139164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314313 (E_RNA) where: Base-Base interactions energy: -243.035 where: short stacking energy: -90.174 Base-Backbone interact. energy: -1.770 local terms energy: -90.509105 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -19.580 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: 9, replica: 7 ===================================== Write number: 930 Temperature: 0.955556 Total energy: -262.126731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.126731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.441719 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.303 local terms energy: -80.673452 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 930 Temperature: 1.000000 Total energy: -263.519236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.519236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.075224 (E_RNA) where: Base-Base interactions energy: -189.634 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.728 local terms energy: -84.127138 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 10.556 (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: 1 ===================================== Write number: 931 Temperature: 0.600000 Total energy: -376.456506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.456506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.456506 (E_RNA) where: Base-Base interactions energy: -264.664 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.960 local terms energy: -110.832234 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -25.573 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: 931 Temperature: 0.644444 Total energy: -386.156498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.158571 (E_RNA) where: Base-Base interactions energy: -277.838 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.413 local terms energy: -108.895917 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 931 Temperature: 0.688889 Total energy: -355.741802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.970820 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.195 local terms energy: -101.755324 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 6.229 (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: 6 ===================================== Write number: 931 Temperature: 0.733333 Total energy: -343.647998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.647998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.744528 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -101.457 Base-Backbone interact. energy: 0.954 local terms energy: -97.920003 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 931 Temperature: 0.777778 Total energy: -324.159883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.159883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.164042 (E_RNA) where: Base-Base interactions energy: -231.509 where: short stacking energy: -91.980 Base-Backbone interact. energy: 0.442 local terms energy: -93.096974 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -17.037 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: 6, replica: 2 ===================================== Write number: 931 Temperature: 0.822222 Total energy: -320.913836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.913836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.189696 (E_RNA) where: Base-Base interactions energy: -232.758 where: short stacking energy: -89.198 Base-Backbone interact. energy: -1.417 local terms energy: -87.014957 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -12.912 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: 3 ===================================== Write number: 931 Temperature: 0.866667 Total energy: -320.429435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.429435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904159 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -99.582 Base-Backbone interact. energy: -1.075 local terms energy: -80.131640 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 931 Temperature: 0.911111 Total energy: -321.186307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.186307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.307540 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -82.462 Base-Backbone interact. energy: -2.366 local terms energy: -83.580368 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -19.030 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: 7 ===================================== Write number: 931 Temperature: 0.955556 Total energy: -273.868504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.868504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.931796 (E_RNA) where: Base-Base interactions energy: -187.062 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.618 local terms energy: -91.251216 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 5.063 (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: 5 ===================================== Write number: 931 Temperature: 1.000000 Total energy: -270.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.161945 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -88.763 Base-Backbone interact. energy: 0.775 local terms energy: -79.610145 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 13.670 (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: 8 ===================================== Write number: 932 Temperature: 0.600000 Total energy: -387.344209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.344209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.616279 (E_RNA) where: Base-Base interactions energy: -277.760 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.122 local terms energy: -110.069294 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 932 Temperature: 0.644444 Total energy: -375.450700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548713 (E_RNA) where: Base-Base interactions energy: -267.598 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.806 local terms energy: -107.144890 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -26.671 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: 932 Temperature: 0.688889 Total energy: -348.318285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.318285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.040283 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -102.035 Base-Backbone interact. energy: -1.380 local terms energy: -99.967687 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 932 Temperature: 0.733333 Total energy: -350.975165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.975165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213428 (E_RNA) where: Base-Base interactions energy: -251.247 where: short stacking energy: -107.500 Base-Backbone interact. energy: -0.126 local terms energy: -108.047321 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 932 Temperature: 0.777778 Total energy: -324.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263555 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.932 local terms energy: -84.106183 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -11.642 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: 9 ===================================== Write number: 932 Temperature: 0.822222 Total energy: -324.062658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.062658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099108 (E_RNA) where: Base-Base interactions energy: -237.501 where: short stacking energy: -96.447 Base-Backbone interact. energy: -0.477 local terms energy: -86.121404 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -15.840 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: 3 ===================================== Write number: 932 Temperature: 0.866667 Total energy: -314.664131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.664131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191921 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.526 local terms energy: -78.833196 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.528 (S_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: 932 Temperature: 0.911111 Total energy: -319.040888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.040888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115891 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.917 local terms energy: -88.989122 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -18.751 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: 7 ===================================== Write number: 932 Temperature: 0.955556 Total energy: -273.667682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.667682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505116 (E_RNA) where: Base-Base interactions energy: -190.540 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.607 local terms energy: -87.358276 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 4.837 (S_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: 932 Temperature: 1.000000 Total energy: -268.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.711106 (E_RNA) where: Base-Base interactions energy: -199.012 where: short stacking energy: -83.925 Base-Backbone interact. energy: 0.450 local terms energy: -85.149011 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 15.165 (S_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: 933 Temperature: 0.600000 Total energy: -390.514968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.514968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.571861 (E_RNA) where: Base-Base interactions energy: -277.334 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.041 local terms energy: -114.407963 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 933 Temperature: 0.644444 Total energy: -373.552497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.552497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777413 (E_RNA) where: Base-Base interactions energy: -261.637 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.114 local terms energy: -112.026867 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -26.434 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: 3, replica: 6 ===================================== Write number: 933 Temperature: 0.688889 Total energy: -350.415119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.415119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.586449 (E_RNA) where: Base-Base interactions energy: -256.078 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.074 local terms energy: -96.565384 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 933 Temperature: 0.733333 Total energy: -352.106314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.106314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256814 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.128 local terms energy: -106.965891 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 933 Temperature: 0.777778 Total energy: -324.686382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.686382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.011845 (E_RNA) where: Base-Base interactions energy: -235.437 where: short stacking energy: -90.155 Base-Backbone interact. energy: -1.473 local terms energy: -88.101452 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -11.623 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: 3 ===================================== Write number: 933 Temperature: 0.822222 Total energy: -319.118663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.118663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.663734 (E_RNA) where: Base-Base interactions energy: -234.438 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.381 local terms energy: -84.844446 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -22.767 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: 7, replica: 9 ===================================== Write number: 933 Temperature: 0.866667 Total energy: -320.806445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.806445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.832039 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.039 local terms energy: -87.448465 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -16.428 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: 4 ===================================== Write number: 933 Temperature: 0.911111 Total energy: -327.971576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.971576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.433971 (E_RNA) where: Base-Base interactions energy: -230.581 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.025 local terms energy: -97.828542 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -16.191 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: 7 ===================================== Write number: 933 Temperature: 0.955556 Total energy: -270.551443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.551443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.307745 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -89.622 Base-Backbone interact. energy: -0.505 local terms energy: -90.627973 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 933 Temperature: 1.000000 Total energy: -271.694887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.694887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.505407 (E_RNA) where: Base-Base interactions energy: -202.842 where: short stacking energy: -91.731 Base-Backbone interact. energy: -1.430 local terms energy: -83.232884 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 15.811 (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: 1 ===================================== Write number: 934 Temperature: 0.600000 Total energy: -373.907837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.907837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.924167 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.630 local terms energy: -109.258511 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 934 Temperature: 0.644444 Total energy: -383.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.816695 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.437 local terms energy: -114.775379 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 934 Temperature: 0.688889 Total energy: -350.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.411640 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -104.574 Base-Backbone interact. energy: 0.092 local terms energy: -96.280364 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 934 Temperature: 0.733333 Total energy: -348.363416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.775313 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.161 local terms energy: -101.249384 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 7.412 (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: 3 ===================================== Write number: 934 Temperature: 0.777778 Total energy: -330.002001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.002001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.497032 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -91.810 Base-Backbone interact. energy: 0.320 local terms energy: -90.836482 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -21.924 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: 6, replica: 2 ===================================== Write number: 934 Temperature: 0.822222 Total energy: -318.861169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.861169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.296111 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -84.512 Base-Backbone interact. energy: 0.412 local terms energy: -87.027391 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -12.100 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: 7, replica: 4 ===================================== Write number: 934 Temperature: 0.866667 Total energy: -333.356816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.356816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.430959 (E_RNA) where: Base-Base interactions energy: -234.139 where: short stacking energy: -84.825 Base-Backbone interact. energy: -1.110 local terms energy: -98.182402 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -17.651 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: 9 ===================================== Write number: 934 Temperature: 0.911111 Total energy: -318.753926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.795877 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.229 local terms energy: -87.615686 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -19.391 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: 5 ===================================== Write number: 934 Temperature: 0.955556 Total energy: -281.734971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.734971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.833982 (E_RNA) where: Base-Base interactions energy: -204.927 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.573 local terms energy: -91.415380 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 15.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 934 Temperature: 1.000000 Total energy: -255.046601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.652827 (E_RNA) where: Base-Base interactions energy: -170.131 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.166 local terms energy: -92.030161 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 935 Temperature: 0.600000 Total energy: -377.222628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.222628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.282291 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -101.814 Base-Backbone interact. energy: -1.007 local terms energy: -105.571502 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -24.560 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: 935 Temperature: 0.644444 Total energy: -385.820758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.820758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.837970 (E_RNA) where: Base-Base interactions energy: -272.910 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.239 local terms energy: -112.925753 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 935 Temperature: 0.688889 Total energy: -338.669384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.669384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.720352 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -97.561 Base-Backbone interact. energy: 2.817 local terms energy: -87.697699 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 935 Temperature: 0.733333 Total energy: -347.762563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.762563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.642487 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.790 local terms energy: -100.227237 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 7.880 (S_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: 935 Temperature: 0.777778 Total energy: -327.651844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.651844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.351886 (E_RNA) where: Base-Base interactions energy: -243.204 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.744 local terms energy: -84.404359 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.700 (S_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: 935 Temperature: 0.822222 Total energy: -333.737436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.737436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.777814 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -92.754 Base-Backbone interact. energy: -1.781 local terms energy: -97.286294 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -18.019 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: 7, replica: 2 ===================================== Write number: 935 Temperature: 0.866667 Total energy: -315.689119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.689119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906245 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.693 local terms energy: -83.976226 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -10.009 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: 8, replica: 9 ===================================== Write number: 935 Temperature: 0.911111 Total energy: -318.030744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.030744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.269621 (E_RNA) where: Base-Base interactions energy: -229.300 where: short stacking energy: -97.206 Base-Backbone interact. energy: -0.206 local terms energy: -88.767494 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 935 Temperature: 0.955556 Total energy: -270.010381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.010381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.250646 (E_RNA) where: Base-Base interactions energy: -195.197 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.399 local terms energy: -89.728824 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 15.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 935 Temperature: 1.000000 Total energy: -259.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.657984 (E_RNA) where: Base-Base interactions energy: -182.951 where: short stacking energy: -76.624 Base-Backbone interact. energy: -0.337 local terms energy: -80.287568 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 936 Temperature: 0.600000 Total energy: -388.037045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154054 (E_RNA) where: Base-Base interactions energy: -273.010 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.156 local terms energy: -117.109077 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 936 Temperature: 0.644444 Total energy: -376.712831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.763002 (E_RNA) where: Base-Base interactions energy: -266.769 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.895 local terms energy: -109.099526 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -25.803 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: 10 ===================================== Write number: 936 Temperature: 0.688889 Total energy: -348.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.315571 (E_RNA) where: Base-Base interactions energy: -249.569 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.436 local terms energy: -105.310659 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 7.301 (S_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: 936 Temperature: 0.733333 Total energy: -338.673334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.673334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.918932 (E_RNA) where: Base-Base interactions energy: -244.968 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.491 local terms energy: -93.944453 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 936 Temperature: 0.777778 Total energy: -331.111905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.111905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.608145 (E_RNA) where: Base-Base interactions energy: -243.040 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.519 local terms energy: -88.048344 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -20.635 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: 6, replica: 4 ===================================== Write number: 936 Temperature: 0.822222 Total energy: -318.418695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.418695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.551469 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -82.504 Base-Backbone interact. energy: -2.749 local terms energy: -89.748248 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 936 Temperature: 0.866667 Total energy: -322.998412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.998412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.238975 (E_RNA) where: Base-Base interactions energy: -231.529 where: short stacking energy: -85.894 Base-Backbone interact. energy: -1.339 local terms energy: -90.370456 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -9.622 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: 936 Temperature: 0.911111 Total energy: -311.948727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.131833 (E_RNA) where: Base-Base interactions energy: -225.399 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.373 local terms energy: -86.749041 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 936 Temperature: 0.955556 Total energy: -247.171205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.171205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.177880 (E_RNA) where: Base-Base interactions energy: -160.182 where: short stacking energy: -61.304 Base-Backbone interact. energy: -0.695 local terms energy: -88.605611 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 2.007 (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: 5 ===================================== Write number: 936 Temperature: 1.000000 Total energy: -275.134608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.103233 (E_RNA) where: Base-Base interactions energy: -203.730 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.068 local terms energy: -87.305648 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 15.969 (S_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: 937 Temperature: 0.600000 Total energy: -388.670532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.670532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.825754 (E_RNA) where: Base-Base interactions energy: -273.953 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.000 local terms energy: -116.889706 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 937 Temperature: 0.644444 Total energy: -366.150541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.150541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.238142 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.752 local terms energy: -105.085752 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -24.559 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: 937 Temperature: 0.688889 Total energy: -353.018678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.018678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.881998 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.173 local terms energy: -103.242251 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 6.863 (S_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: 937 Temperature: 0.733333 Total energy: -330.404880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.404880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.323112 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.917 local terms energy: -86.446891 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 937 Temperature: 0.777778 Total energy: -330.940242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.940242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.981432 (E_RNA) where: Base-Base interactions energy: -247.634 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.125 local terms energy: -84.742690 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 937 Temperature: 0.822222 Total energy: -317.343031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.343031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.832413 (E_RNA) where: Base-Base interactions energy: -227.891 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.795 local terms energy: -89.146612 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -15.025 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: 4 ===================================== Write number: 937 Temperature: 0.866667 Total energy: -316.829026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.939976 (E_RNA) where: Base-Base interactions energy: -230.073 where: short stacking energy: -90.649 Base-Backbone interact. energy: -2.670 local terms energy: -85.174226 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 937 Temperature: 0.911111 Total energy: -272.634888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.634888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.281320 (E_RNA) where: Base-Base interactions energy: -189.467 where: short stacking energy: -75.209 Base-Backbone interact. energy: -0.393 local terms energy: -92.637321 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 937 Temperature: 0.955556 Total energy: -308.189293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.189293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.348964 (E_RNA) where: Base-Base interactions energy: -224.412 where: short stacking energy: -86.735 Base-Backbone interact. energy: -0.637 local terms energy: -83.299763 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -16.606 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: 5 ===================================== Write number: 937 Temperature: 1.000000 Total energy: -280.778822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.778822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.833426 (E_RNA) where: Base-Base interactions energy: -193.483 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.483 local terms energy: -96.867328 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 10.055 (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: 938 Temperature: 0.600000 Total energy: -372.654022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.654022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738682 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -101.687 Base-Backbone interact. energy: -1.246 local terms energy: -101.841598 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -24.121 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: 8 ===================================== Write number: 938 Temperature: 0.644444 Total energy: -386.125490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243895 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.003 local terms energy: -116.860775 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 938 Temperature: 0.688889 Total energy: -357.825651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.929746 (E_RNA) where: Base-Base interactions energy: -258.299 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.128 local terms energy: -106.503236 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 7.104 (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: 3 ===================================== Write number: 938 Temperature: 0.733333 Total energy: -333.496909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.496909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.089086 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -96.334 Base-Backbone interact. energy: -1.263 local terms energy: -90.483398 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.592 (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: 2 ===================================== Write number: 938 Temperature: 0.777778 Total energy: -323.433083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.433083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.554113 (E_RNA) where: Base-Base interactions energy: -231.356 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.665 local terms energy: -91.532773 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -16.733 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: 6 ===================================== Write number: 938 Temperature: 0.822222 Total energy: -329.986611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.986611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.105706 (E_RNA) where: Base-Base interactions energy: -251.915 where: short stacking energy: -97.072 Base-Backbone interact. energy: 0.928 local terms energy: -79.718374 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 938 Temperature: 0.866667 Total energy: -325.811855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.811855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.177435 (E_RNA) where: Base-Base interactions energy: -232.736 where: short stacking energy: -90.856 Base-Backbone interact. energy: -1.512 local terms energy: -91.950080 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 938 Temperature: 0.911111 Total energy: -272.639301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.639301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.494201 (E_RNA) where: Base-Base interactions energy: -188.479 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.400 local terms energy: -93.830555 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 938 Temperature: 0.955556 Total energy: -301.277851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.277851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.650704 (E_RNA) where: Base-Base interactions energy: -219.853 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.435 local terms energy: -82.081788 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 938 Temperature: 1.000000 Total energy: -285.558712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.274361 (E_RNA) where: Base-Base interactions energy: -207.193 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.319 local terms energy: -87.761694 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 9.716 (S_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: 939 Temperature: 0.600000 Total energy: -376.071172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.143858 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.622 local terms energy: -110.840990 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -25.570 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: 2, replica: 8 ===================================== Write number: 939 Temperature: 0.644444 Total energy: -386.365980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.365980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.387564 (E_RNA) where: Base-Base interactions energy: -274.041 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.156 local terms energy: -113.566323 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 939 Temperature: 0.688889 Total energy: -350.311592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.311592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672608 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.352 local terms energy: -106.969899 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -24.837 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: 4, replica: 2 ===================================== Write number: 939 Temperature: 0.733333 Total energy: -337.968433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.968433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.063447 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -96.204 Base-Backbone interact. energy: -1.016 local terms energy: -90.069014 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.202 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: 3 ===================================== Write number: 939 Temperature: 0.777778 Total energy: -327.881916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.881916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.384527 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -99.323 Base-Backbone interact. energy: 1.374 local terms energy: -82.911144 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.503 (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: 6 ===================================== Write number: 939 Temperature: 0.822222 Total energy: -334.717651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.717651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.027095 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.130 local terms energy: -91.578078 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.309 (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: 4 ===================================== Write number: 939 Temperature: 0.866667 Total energy: -319.231710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.231710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.365836 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -89.668 Base-Backbone interact. energy: -1.855 local terms energy: -88.599232 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 939 Temperature: 0.911111 Total energy: -314.990450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.990450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.201544 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.900 local terms energy: -86.974325 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 939 Temperature: 0.955556 Total energy: -266.357134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.357134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.104863 (E_RNA) where: Base-Base interactions energy: -191.787 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.643 local terms energy: -85.377305 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 939 Temperature: 1.000000 Total energy: -282.064086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.064086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.552505 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.501 local terms energy: -93.281951 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 10.488 (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: 8 ===================================== Write number: 940 Temperature: 0.600000 Total energy: -385.489734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.489734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.532425 (E_RNA) where: Base-Base interactions energy: -272.377 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.289 local terms energy: -113.833437 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 940 Temperature: 0.644444 Total energy: -369.114137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.119655 (E_RNA) where: Base-Base interactions energy: -261.459 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.472 local terms energy: -107.188657 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -26.223 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: 940 Temperature: 0.688889 Total energy: -350.729378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.729378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.235115 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.099 local terms energy: -105.235522 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -24.222 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: 4, replica: 2 ===================================== Write number: 940 Temperature: 0.733333 Total energy: -334.924431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.924431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994770 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -96.448 Base-Backbone interact. energy: -1.543 local terms energy: -87.040254 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -12.771 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: 6 ===================================== Write number: 940 Temperature: 0.777778 Total energy: -337.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.484064 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -91.918 Base-Backbone interact. energy: -0.426 local terms energy: -97.576981 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 940 Temperature: 0.822222 Total energy: -325.401509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962711 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.410 local terms energy: -83.018305 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 940 Temperature: 0.866667 Total energy: -326.265928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.265928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.613934 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -92.863 Base-Backbone interact. energy: -1.022 local terms energy: -89.681672 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 940 Temperature: 0.911111 Total energy: -310.513049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.513049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.639183 (E_RNA) where: Base-Base interactions energy: -223.424 where: short stacking energy: -86.319 Base-Backbone interact. energy: -0.591 local terms energy: -86.624091 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -15.529 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: 5 ===================================== Write number: 940 Temperature: 0.955556 Total energy: -280.808215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.808215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.482879 (E_RNA) where: Base-Base interactions energy: -203.608 where: short stacking energy: -86.769 Base-Backbone interact. energy: -1.159 local terms energy: -87.715669 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 11.675 (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: 7 ===================================== Write number: 940 Temperature: 1.000000 Total energy: -270.379067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.379067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209268 (E_RNA) where: Base-Base interactions energy: -180.125 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.918 local terms energy: -94.777541 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 941 Temperature: 0.600000 Total energy: -387.001448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.001448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.084033 (E_RNA) where: Base-Base interactions energy: -273.119 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.000 local terms energy: -115.183075 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 941 Temperature: 0.644444 Total energy: -375.128067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149958 (E_RNA) where: Base-Base interactions energy: -267.874 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.629 local terms energy: -106.647026 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -24.528 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: 941 Temperature: 0.688889 Total energy: -356.834538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.834538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348233 (E_RNA) where: Base-Base interactions energy: -257.387 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.088 local terms energy: -105.873440 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -25.953 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: 4, replica: 6 ===================================== Write number: 941 Temperature: 0.733333 Total energy: -338.881472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.881472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.978576 (E_RNA) where: Base-Base interactions energy: -246.953 where: short stacking energy: -97.579 Base-Backbone interact. energy: 1.664 local terms energy: -94.608240 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 941 Temperature: 0.777778 Total energy: -327.568035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.568035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.680834 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -92.524 Base-Backbone interact. energy: -1.393 local terms energy: -87.712935 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -14.193 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: 3 ===================================== Write number: 941 Temperature: 0.822222 Total energy: -330.536986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.536986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.113197 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -100.172 Base-Backbone interact. energy: 1.090 local terms energy: -84.266048 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -20.870 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: 7, replica: 4 ===================================== Write number: 941 Temperature: 0.866667 Total energy: -328.614494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.614494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.633429 (E_RNA) where: Base-Base interactions energy: -238.855 where: short stacking energy: -92.393 Base-Backbone interact. energy: -1.135 local terms energy: -90.678234 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 941 Temperature: 0.911111 Total energy: -303.996931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.996931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.236662 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.403 local terms energy: -81.589033 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -15.029 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: 5 ===================================== Write number: 941 Temperature: 0.955556 Total energy: -276.920075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.920075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.166213 (E_RNA) where: Base-Base interactions energy: -194.529 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.759 local terms energy: -91.877599 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 10.246 (S_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: 941 Temperature: 1.000000 Total energy: -267.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.013528 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -73.873 Base-Backbone interact. energy: 0.241 local terms energy: -91.639919 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 942 Temperature: 0.600000 Total energy: -386.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.683236 (E_RNA) where: Base-Base interactions energy: -268.367 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.001 local terms energy: -119.907298 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 942 Temperature: 0.644444 Total energy: -376.008318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.008318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015967 (E_RNA) where: Base-Base interactions energy: -266.831 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.421 local terms energy: -108.763771 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -26.139 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: 10 ===================================== Write number: 942 Temperature: 0.688889 Total energy: -351.992658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.992658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.918164 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.102 local terms energy: -113.513719 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 6.926 (S_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: 942 Temperature: 0.733333 Total energy: -340.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.089309 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -101.229 Base-Backbone interact. energy: 1.219 local terms energy: -91.290000 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 942 Temperature: 0.777778 Total energy: -335.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.296404 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -94.961 Base-Backbone interact. energy: 0.714 local terms energy: -95.787828 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.605 (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: 2 ===================================== Write number: 942 Temperature: 0.822222 Total energy: -326.867828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.891459 (E_RNA) where: Base-Base interactions energy: -236.696 where: short stacking energy: -87.562 Base-Backbone interact. energy: -1.446 local terms energy: -88.749227 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -14.406 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: 7, replica: 9 ===================================== Write number: 942 Temperature: 0.866667 Total energy: -309.741632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.741632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.806182 (E_RNA) where: Base-Base interactions energy: -226.190 where: short stacking energy: -87.344 Base-Backbone interact. energy: -1.395 local terms energy: -84.899859 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 942 Temperature: 0.911111 Total energy: -326.862519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.862519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.952186 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -91.575 Base-Backbone interact. energy: -1.609 local terms energy: -89.929890 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 942 Temperature: 0.955556 Total energy: -274.345939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.345939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.828975 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.435 local terms energy: -95.311779 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 9.483 (S_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: 942 Temperature: 1.000000 Total energy: -261.027003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.027003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.378378 (E_RNA) where: Base-Base interactions energy: -175.582 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.447 local terms energy: -88.217279 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 943 Temperature: 0.600000 Total energy: -388.038576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137264 (E_RNA) where: Base-Base interactions energy: -274.031 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.122 local terms energy: -116.414705 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 943 Temperature: 0.644444 Total energy: -380.562832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.636401 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.099 local terms energy: -112.569438 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -26.462 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: 10 ===================================== Write number: 943 Temperature: 0.688889 Total energy: -359.446786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.446786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.844967 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.410 local terms energy: -112.227720 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 6.398 (S_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: 943 Temperature: 0.733333 Total energy: -348.864211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.864211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.092406 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.046 local terms energy: -92.549244 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 943 Temperature: 0.777778 Total energy: -334.613553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.613553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.176312 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -98.602 Base-Backbone interact. energy: 1.408 local terms energy: -92.286546 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 943 Temperature: 0.822222 Total energy: -323.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890262 (E_RNA) where: Base-Base interactions energy: -240.053 where: short stacking energy: -88.775 Base-Backbone interact. energy: -2.301 local terms energy: -81.536357 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -13.444 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: 9 ===================================== Write number: 943 Temperature: 0.866667 Total energy: -321.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.048675 (E_RNA) where: Base-Base interactions energy: -233.368 where: short stacking energy: -88.061 Base-Backbone interact. energy: -2.110 local terms energy: -89.434411 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 943 Temperature: 0.911111 Total energy: -315.012247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.012247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.237314 (E_RNA) where: Base-Base interactions energy: -223.214 where: short stacking energy: -86.865 Base-Backbone interact. energy: -1.698 local terms energy: -90.696300 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 943 Temperature: 0.955556 Total energy: -277.008014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.008014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.944454 (E_RNA) where: Base-Base interactions energy: -196.744 where: short stacking energy: -88.331 Base-Backbone interact. energy: -0.795 local terms energy: -90.012461 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 9.936 (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: 7 ===================================== Write number: 943 Temperature: 1.000000 Total energy: -249.348588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.348588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.766392 (E_RNA) where: Base-Base interactions energy: -183.376 where: short stacking energy: -63.713 Base-Backbone interact. energy: 0.102 local terms energy: -71.406845 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 944 Temperature: 0.600000 Total energy: -384.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881583 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.002 local terms energy: -112.813945 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 944 Temperature: 0.644444 Total energy: -368.862166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908300 (E_RNA) where: Base-Base interactions energy: -263.064 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.348 local terms energy: -105.495964 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -25.424 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: 6 ===================================== Write number: 944 Temperature: 0.688889 Total energy: -345.197341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.197341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.423081 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -94.522 Base-Backbone interact. energy: 0.473 local terms energy: -101.420303 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 944 Temperature: 0.733333 Total energy: -351.854336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.854336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.811034 (E_RNA) where: Base-Base interactions energy: -250.644 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.282 local terms energy: -106.885446 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 5.957 (S_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: 944 Temperature: 0.777778 Total energy: -330.559019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.559019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.301818 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.911 local terms energy: -86.681406 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 944 Temperature: 0.822222 Total energy: -328.592686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813378 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.988 local terms energy: -84.424336 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -14.898 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: 7, replica: 4 ===================================== Write number: 944 Temperature: 0.866667 Total energy: -327.084056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.084056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.084056 (E_RNA) where: Base-Base interactions energy: -241.402 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.182 local terms energy: -85.500869 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -20.651 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: 944 Temperature: 0.911111 Total energy: -324.629341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.629341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.825943 (E_RNA) where: Base-Base interactions energy: -237.728 where: short stacking energy: -95.739 Base-Backbone interact. energy: -1.003 local terms energy: -86.094326 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -17.310 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: 7 ===================================== Write number: 944 Temperature: 0.955556 Total energy: -269.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.940330 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.097 local terms energy: -86.882037 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 944 Temperature: 1.000000 Total energy: -283.806837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.806837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.795487 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -90.626 Base-Backbone interact. energy: -1.076 local terms energy: -87.397996 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 14.989 (S_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: 945 Temperature: 0.600000 Total energy: -386.624408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.624408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105033 (E_RNA) where: Base-Base interactions energy: -269.951 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.001 local terms energy: -117.964104 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 945 Temperature: 0.644444 Total energy: -351.751198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.072679 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -101.117 Base-Backbone interact. energy: 1.126 local terms energy: -98.398513 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 945 Temperature: 0.688889 Total energy: -368.324878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.324878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.338775 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.159 local terms energy: -102.914133 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -24.069 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: 945 Temperature: 0.733333 Total energy: -354.049804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.049804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.877156 (E_RNA) where: Base-Base interactions energy: -253.445 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.718 local terms energy: -105.714573 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 5.827 (S_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: 945 Temperature: 0.777778 Total energy: -324.795912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.795912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.272258 (E_RNA) where: Base-Base interactions energy: -233.532 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.632 local terms energy: -91.283514 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 945 Temperature: 0.822222 Total energy: -343.505988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.577627 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -89.947 Base-Backbone interact. energy: -1.651 local terms energy: -98.038569 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.902 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: 2 ===================================== Write number: 945 Temperature: 0.866667 Total energy: -323.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.896737 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -89.469 Base-Backbone interact. energy: -1.916 local terms energy: -87.366966 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -13.164 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: 9 ===================================== Write number: 945 Temperature: 0.911111 Total energy: -323.738469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.738469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767024 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.729 local terms energy: -90.788362 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 945 Temperature: 0.955556 Total energy: -268.298825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.298825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.112889 (E_RNA) where: Base-Base interactions energy: -188.390 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.791 local terms energy: -81.457485 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 945 Temperature: 1.000000 Total energy: -273.917750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.917750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.083928 (E_RNA) where: Base-Base interactions energy: -193.642 where: short stacking energy: -83.779 Base-Backbone interact. energy: -1.447 local terms energy: -90.994892 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 12.166 (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: 8 ===================================== Write number: 946 Temperature: 0.600000 Total energy: -380.200554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.200554 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.007 local terms energy: -111.071812 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 946 Temperature: 0.644444 Total energy: -358.286609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.396482 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -102.909 Base-Backbone interact. energy: 1.095 local terms energy: -97.276742 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 946 Temperature: 0.688889 Total energy: -370.747865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759592 (E_RNA) where: Base-Base interactions energy: -266.949 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.956 local terms energy: -102.854401 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -24.498 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: 10 ===================================== Write number: 946 Temperature: 0.733333 Total energy: -343.919462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.919462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.700822 (E_RNA) where: Base-Base interactions energy: -248.177 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.102 local terms energy: -102.422628 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 6.781 (S_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: 946 Temperature: 0.777778 Total energy: -343.895913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.895913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.917096 (E_RNA) where: Base-Base interactions energy: -243.157 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.884 local terms energy: -99.875729 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -21.407 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: 946 Temperature: 0.822222 Total energy: -316.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.203681 (E_RNA) where: Base-Base interactions energy: -229.112 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.649 local terms energy: -87.441839 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.659 (S_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: 946 Temperature: 0.866667 Total energy: -322.629780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.629780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870574 (E_RNA) where: Base-Base interactions energy: -230.306 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.368 local terms energy: -92.419657 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 946 Temperature: 0.911111 Total energy: -326.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.662253 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -92.420 Base-Backbone interact. energy: -1.080 local terms energy: -84.990163 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -12.317 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: 5 ===================================== Write number: 946 Temperature: 0.955556 Total energy: -267.956596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.956596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.739908 (E_RNA) where: Base-Base interactions energy: -184.025 where: short stacking energy: -87.417 Base-Backbone interact. energy: -2.300 local terms energy: -90.937539 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 946 Temperature: 1.000000 Total energy: -270.873667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641039 (E_RNA) where: Base-Base interactions energy: -186.031 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.707 local terms energy: -84.991778 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 947 Temperature: 0.600000 Total energy: -385.561099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908484 (E_RNA) where: Base-Base interactions energy: -270.950 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.628 local terms energy: -114.482989 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 947 Temperature: 0.644444 Total energy: -355.377153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.377153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435756 (E_RNA) where: Base-Base interactions energy: -261.559 where: short stacking energy: -108.857 Base-Backbone interact. energy: 0.837 local terms energy: -96.174245 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 947 Temperature: 0.688889 Total energy: -365.527317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.527317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.591833 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.492 local terms energy: -102.054783 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -26.233 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: 4 ===================================== Write number: 947 Temperature: 0.733333 Total energy: -348.224094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.243287 (E_RNA) where: Base-Base interactions energy: -244.370 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.906 local terms energy: -102.967430 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -22.288 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: 947 Temperature: 0.777778 Total energy: -341.286044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.286044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.402085 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.271 local terms energy: -104.356654 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -29.044 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: 6, replica: 9 ===================================== Write number: 947 Temperature: 0.822222 Total energy: -322.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.534293 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.643 local terms energy: -90.370643 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -17.071 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: 7, replica: 3 ===================================== Write number: 947 Temperature: 0.866667 Total energy: -315.371442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.371442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.890344 (E_RNA) where: Base-Base interactions energy: -228.235 where: short stacking energy: -83.276 Base-Backbone interact. energy: 0.309 local terms energy: -88.119828 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.519 (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: 2 ===================================== Write number: 947 Temperature: 0.911111 Total energy: -320.627335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.627335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.863828 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -88.663 Base-Backbone interact. energy: -1.557 local terms energy: -85.643707 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -13.264 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: 5 ===================================== Write number: 947 Temperature: 0.955556 Total energy: -281.431556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.431556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.595384 (E_RNA) where: Base-Base interactions energy: -199.001 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.837 local terms energy: -90.799416 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 947 Temperature: 1.000000 Total energy: -256.037981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.037981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.430900 (E_RNA) where: Base-Base interactions energy: -175.590 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.936 local terms energy: -81.229623 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 948 Temperature: 0.600000 Total energy: -386.798708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.888417 (E_RNA) where: Base-Base interactions energy: -274.108 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.244 local terms energy: -113.627467 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 948 Temperature: 0.644444 Total energy: -352.778196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.778196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053892 (E_RNA) where: Base-Base interactions energy: -258.335 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.017 local terms energy: -95.671649 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 948 Temperature: 0.688889 Total energy: -366.609740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.644385 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.872 local terms energy: -109.536119 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -26.343 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: 4, replica: 4 ===================================== Write number: 948 Temperature: 0.733333 Total energy: -349.292160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.292160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.344150 (E_RNA) where: Base-Base interactions energy: -248.299 where: short stacking energy: -97.837 Base-Backbone interact. energy: -1.290 local terms energy: -99.755613 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -22.747 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: 5, replica: 9 ===================================== Write number: 948 Temperature: 0.777778 Total energy: -332.780169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.780169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.027746 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.510 local terms energy: -93.925910 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -16.834 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: 6, replica: 10 ===================================== Write number: 948 Temperature: 0.822222 Total energy: -347.456550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.036281 (E_RNA) where: Base-Base interactions energy: -248.852 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.100 local terms energy: -105.084596 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.542 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: 7, replica: 2 ===================================== Write number: 948 Temperature: 0.866667 Total energy: -324.972856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.972856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.550041 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.752 local terms energy: -88.060128 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -16.208 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: 3 ===================================== Write number: 948 Temperature: 0.911111 Total energy: -316.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.303092 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -92.951 Base-Backbone interact. energy: 2.560 local terms energy: -87.542480 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.868 (S_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: 948 Temperature: 0.955556 Total energy: -278.219128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.219128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997281 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -78.714 Base-Backbone interact. energy: 0.273 local terms energy: -87.231646 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 948 Temperature: 1.000000 Total energy: -273.889687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.889687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.491708 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.853 local terms energy: -99.980304 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 949 Temperature: 0.600000 Total energy: -390.085427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.085427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.085427 (E_RNA) where: Base-Base interactions energy: -276.029 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.242 local terms energy: -114.747309 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 949 Temperature: 0.644444 Total energy: -372.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.831943 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.147 local terms energy: -110.979950 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -24.273 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: 949 Temperature: 0.688889 Total energy: -346.493345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.642670 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -100.413 Base-Backbone interact. energy: 0.574 local terms energy: -95.486663 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 949 Temperature: 0.733333 Total energy: -351.364193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.408680 (E_RNA) where: Base-Base interactions energy: -246.142 where: short stacking energy: -96.612 Base-Backbone interact. energy: -1.222 local terms energy: -104.044822 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -19.929 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: 9 ===================================== Write number: 949 Temperature: 0.777778 Total energy: -324.134850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.134850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.214083 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -91.823 Base-Backbone interact. energy: 0.309 local terms energy: -85.937757 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -14.155 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: 10 ===================================== Write number: 949 Temperature: 0.822222 Total energy: -341.356691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.356691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134617 (E_RNA) where: Base-Base interactions energy: -242.965 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.131 local terms energy: -105.039234 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 6.778 (S_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: 949 Temperature: 0.866667 Total energy: -317.696813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.696813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.835747 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -93.146 Base-Backbone interact. energy: -1.216 local terms energy: -79.190435 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -12.580 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: 3 ===================================== Write number: 949 Temperature: 0.911111 Total energy: -314.061937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.061937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.688005 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.257 local terms energy: -85.991228 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 949 Temperature: 0.955556 Total energy: -269.064444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.064444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.937286 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.302 local terms energy: -86.486365 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 949 Temperature: 1.000000 Total energy: -263.185957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.134271 (E_RNA) where: Base-Base interactions energy: -183.006 where: short stacking energy: -83.053 Base-Backbone interact. energy: -1.191 local terms energy: -90.944461 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 950 Temperature: 0.600000 Total energy: -391.570753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.570753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.578286 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.156 local terms energy: -114.010792 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 950 Temperature: 0.644444 Total energy: -365.397464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.397464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.553544 (E_RNA) where: Base-Base interactions energy: -258.594 where: short stacking energy: -101.378 Base-Backbone interact. energy: -1.069 local terms energy: -105.890627 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -23.826 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: 4 ===================================== Write number: 950 Temperature: 0.688889 Total energy: -352.137271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.137271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138055 (E_RNA) where: Base-Base interactions energy: -252.560 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.851 local terms energy: -98.727356 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -19.064 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: 6 ===================================== Write number: 950 Temperature: 0.733333 Total energy: -344.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.246976 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.101 local terms energy: -92.514246 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 950 Temperature: 0.777778 Total energy: -346.196192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.196192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.487637 (E_RNA) where: Base-Base interactions energy: -243.914 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.101 local terms energy: -108.472081 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 6.291 (S_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: 950 Temperature: 0.822222 Total energy: -322.184379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.284836 (E_RNA) where: Base-Base interactions energy: -227.148 where: short stacking energy: -90.438 Base-Backbone interact. energy: -0.573 local terms energy: -94.564329 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -15.124 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: 950 Temperature: 0.866667 Total energy: -318.930509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.930509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.678586 (E_RNA) where: Base-Base interactions energy: -231.395 where: short stacking energy: -93.304 Base-Backbone interact. energy: -0.621 local terms energy: -87.662772 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -22.967 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: 8, replica: 2 ===================================== Write number: 950 Temperature: 0.911111 Total energy: -310.962242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.962242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.619405 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.579 local terms energy: -82.944318 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.657 (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: 950 Temperature: 0.955556 Total energy: -266.086422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.086422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.411096 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.994 local terms energy: -88.320554 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 9.325 (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: 7 ===================================== Write number: 950 Temperature: 1.000000 Total energy: -266.394609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.394609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.167423 (E_RNA) where: Base-Base interactions energy: -197.681 where: short stacking energy: -82.836 Base-Backbone interact. energy: 2.499 local terms energy: -73.299231 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 951 Temperature: 0.600000 Total energy: -390.586981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.649562 (E_RNA) where: Base-Base interactions energy: -273.198 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.001 local terms energy: -119.290720 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 951 Temperature: 0.644444 Total energy: -369.306949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.355936 (E_RNA) where: Base-Base interactions energy: -264.080 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.336 local terms energy: -104.940327 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -24.130 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: 4 ===================================== Write number: 951 Temperature: 0.688889 Total energy: -344.925598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.925598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.954894 (E_RNA) where: Base-Base interactions energy: -245.987 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.753 local terms energy: -98.298416 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 951 Temperature: 0.733333 Total energy: -352.510672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.510672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.222583 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.096 local terms energy: -109.136102 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 6.712 (S_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: 951 Temperature: 0.777778 Total energy: -339.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.310653 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.122 local terms energy: -90.211753 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 951 Temperature: 0.822222 Total energy: -337.011106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.011106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.558861 (E_RNA) where: Base-Base interactions energy: -244.171 where: short stacking energy: -96.415 Base-Backbone interact. energy: 0.500 local terms energy: -94.186066 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 951 Temperature: 0.866667 Total energy: -314.330864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444935 (E_RNA) where: Base-Base interactions energy: -229.418 where: short stacking energy: -86.439 Base-Backbone interact. energy: 0.968 local terms energy: -85.994867 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -13.889 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: 2 ===================================== Write number: 951 Temperature: 0.911111 Total energy: -315.921157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.921157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.950555 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -87.412 Base-Backbone interact. energy: -1.478 local terms energy: -82.917697 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -13.905 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: 9, replica: 5 ===================================== Write number: 951 Temperature: 0.955556 Total energy: -268.734072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.734072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299146 (E_RNA) where: Base-Base interactions energy: -186.880 where: short stacking energy: -83.984 Base-Backbone interact. energy: -1.101 local terms energy: -90.637827 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 951 Temperature: 1.000000 Total energy: -262.322490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.322490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421293 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -70.681 Base-Backbone interact. energy: 2.184 local terms energy: -76.135678 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 952 Temperature: 0.600000 Total energy: -386.061336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.061336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.420567 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.000 local terms energy: -120.278438 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 952 Temperature: 0.644444 Total energy: -370.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.451506 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.706 local terms energy: -106.821971 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -25.930 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: 10 ===================================== Write number: 952 Temperature: 0.688889 Total energy: -359.296284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.296284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889060 (E_RNA) where: Base-Base interactions energy: -253.094 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.102 local terms energy: -112.692881 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 6.593 (S_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: 952 Temperature: 0.733333 Total energy: -348.224927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.232581 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.668 local terms energy: -99.395034 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -20.153 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: 952 Temperature: 0.777778 Total energy: -348.839521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.956263 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -97.153 Base-Backbone interact. energy: 0.375 local terms energy: -96.339637 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 952 Temperature: 0.822222 Total energy: -328.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.437903 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -94.336 Base-Backbone interact. energy: -1.018 local terms energy: -86.686204 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 952 Temperature: 0.866667 Total energy: -317.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.622951 (E_RNA) where: Base-Base interactions energy: -227.420 where: short stacking energy: -82.013 Base-Backbone interact. energy: -1.099 local terms energy: -89.103759 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.393 (S_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: 952 Temperature: 0.911111 Total energy: -305.815363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.815363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.034285 (E_RNA) where: Base-Base interactions energy: -218.081 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.260 local terms energy: -87.692966 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -15.784 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: 9, replica: 7 ===================================== Write number: 952 Temperature: 0.955556 Total energy: -271.143933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.143933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.892651 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.575 local terms energy: -77.471848 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -13.530 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: 5 ===================================== Write number: 952 Temperature: 1.000000 Total energy: -270.582471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.155895 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.814 local terms energy: -94.021123 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 8.573 (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: 8 ===================================== Write number: 953 Temperature: 0.600000 Total energy: -381.899044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.899044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.915649 (E_RNA) where: Base-Base interactions energy: -268.313 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.001 local terms energy: -114.818585 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 953 Temperature: 0.644444 Total energy: -362.052413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.052413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.567582 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.097 local terms energy: -112.481535 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 6.515 (S_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: 953 Temperature: 0.688889 Total energy: -362.066121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.067790 (E_RNA) where: Base-Base interactions energy: -255.217 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.000 local terms energy: -106.851015 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -24.431 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: 4 ===================================== Write number: 953 Temperature: 0.733333 Total energy: -348.513543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.513543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.524549 (E_RNA) where: Base-Base interactions energy: -245.681 where: short stacking energy: -95.471 Base-Backbone interact. energy: -1.408 local terms energy: -101.435614 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -20.248 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: 6 ===================================== Write number: 953 Temperature: 0.777778 Total energy: -343.365062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.365062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.566815 (E_RNA) where: Base-Base interactions energy: -256.001 where: short stacking energy: -98.729 Base-Backbone interact. energy: 2.439 local terms energy: -91.482201 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 953 Temperature: 0.822222 Total energy: -317.164230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.164230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.436378 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -90.169 Base-Backbone interact. energy: -1.976 local terms energy: -81.292895 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -12.239 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: 7, replica: 3 ===================================== Write number: 953 Temperature: 0.866667 Total energy: -331.032973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.032973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.553357 (E_RNA) where: Base-Base interactions energy: -242.765 where: short stacking energy: -93.941 Base-Backbone interact. energy: 1.162 local terms energy: -90.030335 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 953 Temperature: 0.911111 Total energy: -297.205960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.205960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.270114 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.459 local terms energy: -80.677053 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -9.963 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: 7 ===================================== Write number: 953 Temperature: 0.955556 Total energy: -274.624128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.624128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.650803 (E_RNA) where: Base-Base interactions energy: -188.501 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.225 local terms energy: -90.768247 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 953 Temperature: 1.000000 Total energy: -262.747015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.329110 (E_RNA) where: Base-Base interactions energy: -189.938 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.900 local terms energy: -81.491003 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 9.582 (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: 8 ===================================== Write number: 954 Temperature: 0.600000 Total energy: -387.129940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.129940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387841 (E_RNA) where: Base-Base interactions energy: -274.541 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.001 local terms energy: -114.141606 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 954 Temperature: 0.644444 Total energy: -355.068751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.031677 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.826 local terms energy: -110.590416 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 6.963 (S_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: 954 Temperature: 0.688889 Total energy: -354.752258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.752258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.787547 (E_RNA) where: Base-Base interactions energy: -248.053 where: short stacking energy: -95.552 Base-Backbone interact. energy: 0.174 local terms energy: -106.908805 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -24.866 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: 4, replica: 1 ===================================== Write number: 954 Temperature: 0.733333 Total energy: -354.042849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.042849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.182953 (E_RNA) where: Base-Base interactions energy: -255.265 where: short stacking energy: -96.760 Base-Backbone interact. energy: -1.099 local terms energy: -97.818583 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -23.970 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: 2 ===================================== Write number: 954 Temperature: 0.777778 Total energy: -320.980969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.980969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.100598 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -88.055 Base-Backbone interact. energy: 0.448 local terms energy: -85.095793 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -12.343 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: 6 ===================================== Write number: 954 Temperature: 0.822222 Total energy: -340.013193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.013193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283148 (E_RNA) where: Base-Base interactions energy: -250.945 where: short stacking energy: -97.120 Base-Backbone interact. energy: 1.557 local terms energy: -92.162475 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 954 Temperature: 0.866667 Total energy: -325.249043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.939643 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.884 local terms energy: -89.579680 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 954 Temperature: 0.911111 Total energy: -307.542365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.542365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.673294 (E_RNA) where: Base-Base interactions energy: -219.791 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.146 local terms energy: -87.736291 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -13.182 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: 9, replica: 5 ===================================== Write number: 954 Temperature: 0.955556 Total energy: -284.276741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.844106 (E_RNA) where: Base-Base interactions energy: -197.109 where: short stacking energy: -91.509 Base-Backbone interact. energy: -1.472 local terms energy: -95.857709 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 954 Temperature: 1.000000 Total energy: -273.121978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.121978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.591558 (E_RNA) where: Base-Base interactions energy: -187.606 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.917 local terms energy: -87.712162 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 955 Temperature: 0.600000 Total energy: -385.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.143624 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.163 local terms energy: -113.184302 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 955 Temperature: 0.644444 Total energy: -356.537267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.537267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.633311 (E_RNA) where: Base-Base interactions energy: -255.654 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.317 local terms energy: -107.662297 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 7.096 (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: 4 ===================================== Write number: 955 Temperature: 0.688889 Total energy: -352.213324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.213324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.234500 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -95.553 Base-Backbone interact. energy: -0.840 local terms energy: -105.708494 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 955 Temperature: 0.733333 Total energy: -363.156191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.300740 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.328 local terms energy: -105.445096 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -25.967 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: 2 ===================================== Write number: 955 Temperature: 0.777778 Total energy: -323.635067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.983786 (E_RNA) where: Base-Base interactions energy: -234.422 where: short stacking energy: -91.895 Base-Backbone interact. energy: -1.433 local terms energy: -88.128967 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -15.332 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: 6, replica: 6 ===================================== Write number: 955 Temperature: 0.822222 Total energy: -327.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.922860 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -91.627 Base-Backbone interact. energy: -0.057 local terms energy: -87.655567 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 955 Temperature: 0.866667 Total energy: -323.694664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.694664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.377536 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -91.772 Base-Backbone interact. energy: 1.169 local terms energy: -85.444774 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 955 Temperature: 0.911111 Total energy: -325.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.811431 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -89.787 Base-Backbone interact. energy: 0.271 local terms energy: -94.376336 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -18.952 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: 9, replica: 5 ===================================== Write number: 955 Temperature: 0.955556 Total energy: -282.040689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.040689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.170722 (E_RNA) where: Base-Base interactions energy: -204.287 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.549 local terms energy: -87.785383 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 10.130 (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: 7 ===================================== Write number: 955 Temperature: 1.000000 Total energy: -255.802740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.802740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.987076 (E_RNA) where: Base-Base interactions energy: -186.155 where: short stacking energy: -73.949 Base-Backbone interact. energy: 0.985 local terms energy: -72.816476 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 2.184 (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: 8 ===================================== Write number: 956 Temperature: 0.600000 Total energy: -386.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045352 (E_RNA) where: Base-Base interactions energy: -270.476 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.612 local terms energy: -116.055490 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 956 Temperature: 0.644444 Total energy: -357.608050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.608050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004391 (E_RNA) where: Base-Base interactions energy: -258.703 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.065 local terms energy: -105.236970 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 6.396 (S_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: 956 Temperature: 0.688889 Total energy: -357.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.000221 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.531 local terms energy: -109.215896 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -23.719 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: 956 Temperature: 0.733333 Total energy: -359.140823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.140823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331823 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.959 local terms energy: -97.150174 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 956 Temperature: 0.777778 Total energy: -331.002890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.002890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092105 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.078 local terms energy: -87.056098 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 956 Temperature: 0.822222 Total energy: -314.269777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.269777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.434001 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -89.395 Base-Backbone interact. energy: -0.949 local terms energy: -82.453249 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -15.176 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: 956 Temperature: 0.866667 Total energy: -317.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.162028 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -87.168 Base-Backbone interact. energy: 0.155 local terms energy: -87.503297 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -15.065 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: 3 ===================================== Write number: 956 Temperature: 0.911111 Total energy: -316.283515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.283515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.810765 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.854 local terms energy: -89.097735 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 956 Temperature: 0.955556 Total energy: -269.472650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.472650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.390725 (E_RNA) where: Base-Base interactions energy: -179.672 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.689 local terms energy: -91.029560 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 1.918 (S_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: 956 Temperature: 1.000000 Total energy: -281.327265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.378436 (E_RNA) where: Base-Base interactions energy: -193.593 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.814 local terms energy: -101.327889 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 14.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 957 Temperature: 0.600000 Total energy: -387.511990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.528803 (E_RNA) where: Base-Base interactions energy: -274.702 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.007 local terms energy: -113.105050 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 957 Temperature: 0.644444 Total energy: -354.955891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.055795 (E_RNA) where: Base-Base interactions energy: -245.338 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.590 local terms energy: -109.127787 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.016 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: 10 ===================================== Write number: 957 Temperature: 0.688889 Total energy: -346.036753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.036753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264797 (E_RNA) where: Base-Base interactions energy: -249.488 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.930 local terms energy: -102.846470 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 7.228 (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: 1 ===================================== Write number: 957 Temperature: 0.733333 Total energy: -364.894621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.902934 (E_RNA) where: Base-Base interactions energy: -256.898 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.593 local terms energy: -107.411615 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -26.470 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: 957 Temperature: 0.777778 Total energy: -331.381618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.381618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.523110 (E_RNA) where: Base-Base interactions energy: -245.824 where: short stacking energy: -94.616 Base-Backbone interact. energy: 0.014 local terms energy: -86.071983 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 957 Temperature: 0.822222 Total energy: -319.170805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.170805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.465483 (E_RNA) where: Base-Base interactions energy: -232.232 where: short stacking energy: -92.536 Base-Backbone interact. energy: -1.803 local terms energy: -85.430346 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -13.077 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: 9 ===================================== Write number: 957 Temperature: 0.866667 Total energy: -321.111479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.111479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282970 (E_RNA) where: Base-Base interactions energy: -229.845 where: short stacking energy: -88.839 Base-Backbone interact. energy: -1.460 local terms energy: -90.032556 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.171 (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: 3 ===================================== Write number: 957 Temperature: 0.911111 Total energy: -312.542183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.542183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.928813 (E_RNA) where: Base-Base interactions energy: -231.527 where: short stacking energy: -92.902 Base-Backbone interact. energy: 0.222 local terms energy: -82.381240 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.387 (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: 7 ===================================== Write number: 957 Temperature: 0.955556 Total energy: -263.172220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.172220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.859968 (E_RNA) where: Base-Base interactions energy: -189.570 where: short stacking energy: -75.033 Base-Backbone interact. energy: 0.592 local terms energy: -78.940492 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 957 Temperature: 1.000000 Total energy: -272.440469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.440469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.236108 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -85.371 Base-Backbone interact. energy: -1.063 local terms energy: -87.807543 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 958 Temperature: 0.600000 Total energy: -392.812637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.812637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.932914 (E_RNA) where: Base-Base interactions energy: -278.253 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.017 local terms energy: -114.930862 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 958 Temperature: 0.644444 Total energy: -352.151178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.151178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.151178 (E_RNA) where: Base-Base interactions energy: -247.423 where: short stacking energy: -98.118 Base-Backbone interact. energy: -1.144 local terms energy: -103.583693 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -23.376 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: 958 Temperature: 0.688889 Total energy: -368.428375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.428375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.475174 (E_RNA) where: Base-Base interactions energy: -260.230 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.496 local terms energy: -107.749139 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -23.055 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: 10 ===================================== Write number: 958 Temperature: 0.733333 Total energy: -345.929701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.929701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866509 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.100 local terms energy: -99.134690 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 6.937 (S_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: 958 Temperature: 0.777778 Total energy: -328.213660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.213660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.252739 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.109 local terms energy: -76.196466 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 958 Temperature: 0.822222 Total energy: -325.799090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.799090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.226282 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -91.582 Base-Backbone interact. energy: -1.086 local terms energy: -89.622194 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -14.756 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: 7, replica: 9 ===================================== Write number: 958 Temperature: 0.866667 Total energy: -324.248008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.248008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365377 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -92.532 Base-Backbone interact. energy: -0.577 local terms energy: -96.943365 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -17.359 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: 3 ===================================== Write number: 958 Temperature: 0.911111 Total energy: -326.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.953217 (E_RNA) where: Base-Base interactions energy: -240.682 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.419 local terms energy: -86.514707 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 958 Temperature: 0.955556 Total energy: -255.252547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.252547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.991061 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.022 local terms energy: -71.585320 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 958 Temperature: 1.000000 Total energy: -253.266736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.266736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.897497 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -73.762 Base-Backbone interact. energy: 0.065 local terms energy: -84.959473 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 11.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 959 Temperature: 0.600000 Total energy: -390.536061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.536061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.557586 (E_RNA) where: Base-Base interactions energy: -274.449 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.006 local terms energy: -117.098030 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 959 Temperature: 0.644444 Total energy: -370.913279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.989427 (E_RNA) where: Base-Base interactions energy: -260.526 where: short stacking energy: -105.444 Base-Backbone interact. energy: 0.275 local terms energy: -110.738090 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -25.098 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: 4 ===================================== Write number: 959 Temperature: 0.688889 Total energy: -354.464882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.464882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.611241 (E_RNA) where: Base-Base interactions energy: -251.896 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.948 local terms energy: -101.835796 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 959 Temperature: 0.733333 Total energy: -330.743461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.743461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.906504 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.216 local terms energy: -88.256578 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 959 Temperature: 0.777778 Total energy: -334.809924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.809924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.700830 (E_RNA) where: Base-Base interactions energy: -242.963 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.511 local terms energy: -99.226426 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 7.891 (S_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: 0.822222 Total energy: -323.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.793089 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.352 local terms energy: -91.108395 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.077 (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: 2 ===================================== Write number: 959 Temperature: 0.866667 Total energy: -325.702794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.702794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790875 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.790 local terms energy: -90.493442 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -16.116 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: 3 ===================================== Write number: 959 Temperature: 0.911111 Total energy: -313.458837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.458837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.160411 (E_RNA) where: Base-Base interactions energy: -227.112 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.694 local terms energy: -86.987152 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 959 Temperature: 0.955556 Total energy: -270.721758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.721758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829164 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.772 local terms energy: -75.916176 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 959 Temperature: 1.000000 Total energy: -263.718152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.718152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.273893 (E_RNA) where: Base-Base interactions energy: -191.893 where: short stacking energy: -82.547 Base-Backbone interact. energy: 2.011 local terms energy: -83.392041 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 9.556 (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: 8 ===================================== Write number: 960 Temperature: 0.600000 Total energy: -394.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.266534 (E_RNA) where: Base-Base interactions energy: -276.198 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.041 local terms energy: -118.222677 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 960 Temperature: 0.644444 Total energy: -369.485828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522765 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.471 local terms energy: -101.958627 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -25.360 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: 4 ===================================== Write number: 960 Temperature: 0.688889 Total energy: -345.550329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.550329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.918339 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -96.628 Base-Backbone interact. energy: 0.414 local terms energy: -104.644202 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -22.691 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: 960 Temperature: 0.733333 Total energy: -340.813558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.813558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886043 (E_RNA) where: Base-Base interactions energy: -250.395 where: short stacking energy: -100.411 Base-Backbone interact. energy: 0.334 local terms energy: -92.829183 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 960 Temperature: 0.777778 Total energy: -324.723664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.723664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819509 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -86.045 Base-Backbone interact. energy: 0.882 local terms energy: -98.101413 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -17.675 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: 10 ===================================== Write number: 960 Temperature: 0.822222 Total energy: -333.968578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.968578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113734 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.225 local terms energy: -100.058118 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 7.145 (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: 960 Temperature: 0.866667 Total energy: -323.495832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561684 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -101.921 Base-Backbone interact. energy: -1.061 local terms energy: -77.523258 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -13.875 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: 960 Temperature: 0.911111 Total energy: -315.319567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.319567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.221232 (E_RNA) where: Base-Base interactions energy: -234.823 where: short stacking energy: -93.988 Base-Backbone interact. energy: 0.295 local terms energy: -82.893189 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 960 Temperature: 0.955556 Total energy: -274.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.582169 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -65.374 Base-Backbone interact. energy: 1.851 local terms energy: -73.017488 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 960 Temperature: 1.000000 Total energy: -263.967203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.967203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753120 (E_RNA) where: Base-Base interactions energy: -188.000 where: short stacking energy: -85.349 Base-Backbone interact. energy: -1.276 local terms energy: -84.603702 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 961 Temperature: 0.600000 Total energy: -384.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.668611 (E_RNA) where: Base-Base interactions energy: -274.916 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.043 local terms energy: -109.709292 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -30.722 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: 961 Temperature: 0.644444 Total energy: -366.448549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.458072 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.173 local terms energy: -105.364339 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -26.739 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: 4 ===================================== Write number: 961 Temperature: 0.688889 Total energy: -354.271328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.271328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.356282 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.706 local terms energy: -103.583680 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -20.284 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: 6 ===================================== Write number: 961 Temperature: 0.733333 Total energy: -338.879671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.879671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.119783 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -99.245 Base-Backbone interact. energy: 0.772 local terms energy: -89.273500 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 961 Temperature: 0.777778 Total energy: -329.169817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.420788 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -88.309 Base-Backbone interact. energy: -0.919 local terms energy: -91.670311 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -15.919 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: 2 ===================================== Write number: 961 Temperature: 0.822222 Total energy: -331.243317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.651983 (E_RNA) where: Base-Base interactions energy: -239.728 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.814 local terms energy: -91.110670 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -16.492 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: 7, replica: 10 ===================================== Write number: 961 Temperature: 0.866667 Total energy: -342.472821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.472821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.604845 (E_RNA) where: Base-Base interactions energy: -247.191 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.006 local terms energy: -102.407915 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 7.132 (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: 3 ===================================== Write number: 961 Temperature: 0.911111 Total energy: -321.516238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134988 (E_RNA) where: Base-Base interactions energy: -230.923 where: short stacking energy: -91.621 Base-Backbone interact. energy: -1.392 local terms energy: -92.084636 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 961 Temperature: 0.955556 Total energy: -282.024498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.024498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.428179 (E_RNA) where: Base-Base interactions energy: -208.129 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.562 local terms energy: -74.240789 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 961 Temperature: 1.000000 Total energy: -261.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.744192 (E_RNA) where: Base-Base interactions energy: -185.644 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.587 local terms energy: -87.676612 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 11.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 962 Temperature: 0.600000 Total energy: -381.155633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.155633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452186 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.003 local terms energy: -113.785283 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 962 Temperature: 0.644444 Total energy: -364.489863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.669154 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -100.551 Base-Backbone interact. energy: -0.332 local terms energy: -109.697891 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.924 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: 6 ===================================== Write number: 962 Temperature: 0.688889 Total energy: -339.545871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.545871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.771570 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.053 local terms energy: -94.913732 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 962 Temperature: 0.733333 Total energy: -347.967402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.967402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.040518 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -100.400 Base-Backbone interact. energy: -1.116 local terms energy: -98.500400 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -21.365 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: 2 ===================================== Write number: 962 Temperature: 0.777778 Total energy: -327.002442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.002442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.350345 (E_RNA) where: Base-Base interactions energy: -232.157 where: short stacking energy: -98.670 Base-Backbone interact. energy: 0.495 local terms energy: -95.688682 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -18.763 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: 6, replica: 9 ===================================== Write number: 962 Temperature: 0.822222 Total energy: -330.636084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.636084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.714892 (E_RNA) where: Base-Base interactions energy: -240.003 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.536 local terms energy: -90.176415 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -16.170 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: 7, replica: 3 ===================================== Write number: 962 Temperature: 0.866667 Total energy: -325.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.840769 (E_RNA) where: Base-Base interactions energy: -243.089 where: short stacking energy: -98.008 Base-Backbone interact. energy: 0.063 local terms energy: -84.048818 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 962 Temperature: 0.911111 Total energy: -327.593091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.593091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.053324 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.604 local terms energy: -97.394384 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 7.460 (S_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: 962 Temperature: 0.955556 Total energy: -254.975528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.975528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.315582 (E_RNA) where: Base-Base interactions energy: -179.017 where: short stacking energy: -81.981 Base-Backbone interact. energy: 0.243 local terms energy: -86.909135 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 962 Temperature: 1.000000 Total energy: -281.010826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.010826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.123627 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.564 local terms energy: -80.886584 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 963 Temperature: 0.600000 Total energy: -379.608005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649828 (E_RNA) where: Base-Base interactions energy: -264.781 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.041 local terms energy: -115.356846 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 963 Temperature: 0.644444 Total energy: -364.966824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.003716 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.701 local terms energy: -105.794805 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -26.625 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: 963 Temperature: 0.688889 Total energy: -346.821454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.821454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834370 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -110.254 Base-Backbone interact. energy: 0.157 local terms energy: -87.695311 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 963 Temperature: 0.733333 Total energy: -349.651026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.651026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.651864 (E_RNA) where: Base-Base interactions energy: -248.487 where: short stacking energy: -98.740 Base-Backbone interact. energy: -1.048 local terms energy: -100.117121 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -22.445 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: 963 Temperature: 0.777778 Total energy: -334.650054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.008078 (E_RNA) where: Base-Base interactions energy: -236.962 where: short stacking energy: -95.964 Base-Backbone interact. energy: -1.911 local terms energy: -96.135041 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -17.384 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: 3 ===================================== Write number: 963 Temperature: 0.822222 Total energy: -320.374789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.374789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.359957 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -98.561 Base-Backbone interact. energy: 0.939 local terms energy: -90.350668 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 963 Temperature: 0.866667 Total energy: -327.722640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.722640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756381 (E_RNA) where: Base-Base interactions energy: -240.266 where: short stacking energy: -90.858 Base-Backbone interact. energy: -1.324 local terms energy: -86.166293 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -17.915 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: 10 ===================================== Write number: 963 Temperature: 0.911111 Total energy: -312.406037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.406037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.179367 (E_RNA) where: Base-Base interactions energy: -230.199 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.085 local terms energy: -87.894991 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 5.773 (S_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: 963 Temperature: 0.955556 Total energy: -266.452081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.452081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.066381 (E_RNA) where: Base-Base interactions energy: -189.394 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.106 local terms energy: -88.030655 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 963 Temperature: 1.000000 Total energy: -286.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.081171 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -81.020 Base-Backbone interact. energy: 0.540 local terms energy: -82.957087 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 964 Temperature: 0.600000 Total energy: -387.845520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.845520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.863513 (E_RNA) where: Base-Base interactions energy: -271.573 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.004 local terms energy: -116.287856 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 964 Temperature: 0.644444 Total energy: -369.408234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.451808 (E_RNA) where: Base-Base interactions energy: -267.012 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.289 local terms energy: -102.151549 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -25.096 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: 4 ===================================== Write number: 964 Temperature: 0.688889 Total energy: -346.245319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.245319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277945 (E_RNA) where: Base-Base interactions energy: -239.522 where: short stacking energy: -91.005 Base-Backbone interact. energy: -1.359 local terms energy: -105.397465 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -24.352 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: 964 Temperature: 0.733333 Total energy: -345.172930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.263109 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -103.212 Base-Backbone interact. energy: 1.108 local terms energy: -93.851347 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 964 Temperature: 0.777778 Total energy: -328.462782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.586829 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -96.049 Base-Backbone interact. energy: -1.031 local terms energy: -89.971108 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -15.444 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: 3 ===================================== Write number: 964 Temperature: 0.822222 Total energy: -315.616435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.616435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.494422 (E_RNA) where: Base-Base interactions energy: -234.162 where: short stacking energy: -93.997 Base-Backbone interact. energy: 1.876 local terms energy: -85.346969 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.878 (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: 10 ===================================== Write number: 964 Temperature: 0.866667 Total energy: -322.699042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.699042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.429922 (E_RNA) where: Base-Base interactions energy: -237.695 where: short stacking energy: -106.039 Base-Backbone interact. energy: -0.289 local terms energy: -91.445590 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 6.731 (S_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: 964 Temperature: 0.911111 Total energy: -325.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.238766 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.607 local terms energy: -82.377083 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -18.481 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: 7 ===================================== Write number: 964 Temperature: 0.955556 Total energy: -285.464880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.732992 (E_RNA) where: Base-Base interactions energy: -209.452 where: short stacking energy: -86.887 Base-Backbone interact. energy: -0.261 local terms energy: -76.266561 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 964 Temperature: 1.000000 Total energy: -265.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734152 (E_RNA) where: Base-Base interactions energy: -186.677 where: short stacking energy: -72.966 Base-Backbone interact. energy: -1.033 local terms energy: -88.641095 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 965 Temperature: 0.600000 Total energy: -385.018765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.018765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.026761 (E_RNA) where: Base-Base interactions energy: -272.125 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.004 local terms energy: -112.898305 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -31.830 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: 1 ===================================== Write number: 965 Temperature: 0.644444 Total energy: -369.212031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.408976 (E_RNA) where: Base-Base interactions energy: -261.541 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.536 local terms energy: -107.332234 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -25.504 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: 4 ===================================== Write number: 965 Temperature: 0.688889 Total energy: -352.490012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.490012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.682196 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.722 local terms energy: -103.823794 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -25.032 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: 2 ===================================== Write number: 965 Temperature: 0.733333 Total energy: -326.271950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.271950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.513615 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.783 local terms energy: -90.762022 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -17.362 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: 6 ===================================== Write number: 965 Temperature: 0.777778 Total energy: -331.797653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.797653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.025361 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.048 local terms energy: -90.668308 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 965 Temperature: 0.822222 Total energy: -329.140988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.140988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.023893 (E_RNA) where: Base-Base interactions energy: -233.909 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.473 local terms energy: -100.641770 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 5.883 (S_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: 0.866667 Total energy: -309.076259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.076259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.742352 (E_RNA) where: Base-Base interactions energy: -224.867 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.730 local terms energy: -85.046434 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 965 Temperature: 0.911111 Total energy: -328.329245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.329245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418897 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -95.818 Base-Backbone interact. energy: -2.297 local terms energy: -89.394219 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -20.301 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: 9, replica: 7 ===================================== Write number: 965 Temperature: 0.955556 Total energy: -284.684778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.684778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937277 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -81.233 Base-Backbone interact. energy: 1.159 local terms energy: -84.339541 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 965 Temperature: 1.000000 Total energy: -253.207877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.207877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.702828 (E_RNA) where: Base-Base interactions energy: -179.611 where: short stacking energy: -82.016 Base-Backbone interact. energy: 1.067 local terms energy: -83.298418 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 8.495 (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: 8 ===================================== Write number: 966 Temperature: 0.600000 Total energy: -389.091991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104820 (E_RNA) where: Base-Base interactions energy: -272.696 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.004 local terms energy: -116.726442 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 966 Temperature: 0.644444 Total energy: -375.062803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.062803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120028 (E_RNA) where: Base-Base interactions energy: -264.935 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.774 local terms energy: -109.411019 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -25.967 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: 4 ===================================== Write number: 966 Temperature: 0.688889 Total energy: -349.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.739072 (E_RNA) where: Base-Base interactions energy: -241.102 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.926 local terms energy: -107.711039 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -22.539 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: 4, replica: 2 ===================================== Write number: 966 Temperature: 0.733333 Total energy: -328.956940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.224199 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.756 local terms energy: -93.696558 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -16.078 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: 10 ===================================== Write number: 966 Temperature: 0.777778 Total energy: -340.085172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.085172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727104 (E_RNA) where: Base-Base interactions energy: -243.569 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.419 local terms energy: -102.738649 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -27.875 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: 6, replica: 6 ===================================== Write number: 966 Temperature: 0.822222 Total energy: -329.662369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.932101 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.249 local terms energy: -84.572574 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 966 Temperature: 0.866667 Total energy: -317.203492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.203492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316661 (E_RNA) where: Base-Base interactions energy: -227.876 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.731 local terms energy: -88.782858 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 966 Temperature: 0.911111 Total energy: -322.970373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.970373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.804303 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -96.704 Base-Backbone interact. energy: 2.694 local terms energy: -90.823068 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 966 Temperature: 0.955556 Total energy: -289.563705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.801413 (E_RNA) where: Base-Base interactions energy: -199.744 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.438 local terms energy: -90.233831 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 966 Temperature: 1.000000 Total energy: -262.266491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.266491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.427580 (E_RNA) where: Base-Base interactions energy: -182.458 where: short stacking energy: -79.903 Base-Backbone interact. energy: 0.231 local terms energy: -88.259506 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 967 Temperature: 0.600000 Total energy: -388.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.427569 (E_RNA) where: Base-Base interactions energy: -273.957 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.042 local terms energy: -114.573194 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 967 Temperature: 0.644444 Total energy: -370.759493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760043 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.281 local terms energy: -107.896482 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -26.639 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: 4 ===================================== Write number: 967 Temperature: 0.688889 Total energy: -353.190135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.190135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.217996 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -99.723 Base-Backbone interact. energy: -1.012 local terms energy: -102.443240 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -21.669 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: 10 ===================================== Write number: 967 Temperature: 0.733333 Total energy: -344.502432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.502432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.320935 (E_RNA) where: Base-Base interactions energy: -247.957 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.191 local terms energy: -103.173681 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -27.640 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: 5, replica: 2 ===================================== Write number: 967 Temperature: 0.777778 Total energy: -338.832780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.832780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.962076 (E_RNA) where: Base-Base interactions energy: -242.202 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.737 local terms energy: -96.023476 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -16.536 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: 6 ===================================== Write number: 967 Temperature: 0.822222 Total energy: -322.457855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.457855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590690 (E_RNA) where: Base-Base interactions energy: -232.264 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.142 local terms energy: -91.090111 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 967 Temperature: 0.866667 Total energy: -318.139398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.297854 (E_RNA) where: Base-Base interactions energy: -225.318 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.339 local terms energy: -93.215708 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 967 Temperature: 0.911111 Total energy: -320.347634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.347634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.869982 (E_RNA) where: Base-Base interactions energy: -234.880 where: short stacking energy: -98.530 Base-Backbone interact. energy: 1.849 local terms energy: -89.505469 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 967 Temperature: 0.955556 Total energy: -284.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.588781 (E_RNA) where: Base-Base interactions energy: -197.184 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.466 local terms energy: -87.205501 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 967 Temperature: 1.000000 Total energy: -251.696510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.696510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.036688 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.304 local terms energy: -88.926664 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 968 Temperature: 0.600000 Total energy: -375.129208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.129208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.225087 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.148 local terms energy: -112.045413 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -26.159 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: 8 ===================================== Write number: 968 Temperature: 0.644444 Total energy: -387.642440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.642440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.845499 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.148 local terms energy: -115.864827 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -31.703 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: 4 ===================================== Write number: 968 Temperature: 0.688889 Total energy: -354.130170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.130170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.137568 (E_RNA) where: Base-Base interactions energy: -254.153 where: short stacking energy: -101.793 Base-Backbone interact. energy: -1.761 local terms energy: -98.612814 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 968 Temperature: 0.733333 Total energy: -352.355472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.355472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.477529 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.008 local terms energy: -104.653754 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 7.122 (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: 2 ===================================== Write number: 968 Temperature: 0.777778 Total energy: -336.672426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.672426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.726757 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.949 local terms energy: -93.183938 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -14.175 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: 968 Temperature: 0.822222 Total energy: -326.289906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.872223 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -98.128 Base-Backbone interact. energy: 1.240 local terms energy: -87.047922 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 968 Temperature: 0.866667 Total energy: -317.738569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.738569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.117609 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -92.836 Base-Backbone interact. energy: -1.461 local terms energy: -88.292220 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -15.823 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: 3 ===================================== Write number: 968 Temperature: 0.911111 Total energy: -314.711515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.711515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.674891 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -89.144 Base-Backbone interact. energy: 0.219 local terms energy: -85.707826 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 968 Temperature: 0.955556 Total energy: -274.254338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.390043 (E_RNA) where: Base-Base interactions energy: -193.471 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.235 local terms energy: -82.366748 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 968 Temperature: 1.000000 Total energy: -246.357129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.357129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.744490 (E_RNA) where: Base-Base interactions energy: -172.469 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.639 local terms energy: -82.944758 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 969 Temperature: 0.600000 Total energy: -378.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.773353 (E_RNA) where: Base-Base interactions energy: -269.897 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.442 local terms energy: -108.434300 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -25.285 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: 8 ===================================== Write number: 969 Temperature: 0.644444 Total energy: -383.333366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.035799 (E_RNA) where: Base-Base interactions energy: -271.651 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.094 local terms energy: -112.299472 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 969 Temperature: 0.688889 Total energy: -359.863350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.913985 (E_RNA) where: Base-Base interactions energy: -257.291 where: short stacking energy: -100.428 Base-Backbone interact. energy: -2.451 local terms energy: -100.172307 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -23.607 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: 10 ===================================== Write number: 969 Temperature: 0.733333 Total energy: -345.634281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.634281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.997151 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.696 local terms energy: -110.610789 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -27.436 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: 5, replica: 2 ===================================== Write number: 969 Temperature: 0.777778 Total energy: -334.759313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.981132 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -96.673 Base-Backbone interact. energy: -1.517 local terms energy: -95.285571 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -17.155 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: 6, replica: 6 ===================================== Write number: 969 Temperature: 0.822222 Total energy: -335.512389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.512389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.568565 (E_RNA) where: Base-Base interactions energy: -247.365 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.305 local terms energy: -88.389845 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 969 Temperature: 0.866667 Total energy: -323.559045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.559045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.728535 (E_RNA) where: Base-Base interactions energy: -229.193 where: short stacking energy: -91.296 Base-Backbone interact. energy: 0.178 local terms energy: -94.897887 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 969 Temperature: 0.911111 Total energy: -319.313384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.313384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875372 (E_RNA) where: Base-Base interactions energy: -237.284 where: short stacking energy: -94.953 Base-Backbone interact. energy: 0.977 local terms energy: -84.452067 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 969 Temperature: 0.955556 Total energy: -277.114371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.114371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.345006 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -82.820 Base-Backbone interact. energy: 0.999 local terms energy: -71.823185 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 969 Temperature: 1.000000 Total energy: -247.828725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.605801 (E_RNA) where: Base-Base interactions energy: -177.464 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.819 local terms energy: -82.323228 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 12.777 (S_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: 970 Temperature: 0.600000 Total energy: -391.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.723671 (E_RNA) where: Base-Base interactions energy: -275.786 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.001 local terms energy: -116.088623 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 970 Temperature: 0.644444 Total energy: -374.895743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.137018 (E_RNA) where: Base-Base interactions energy: -268.058 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.486 local terms energy: -106.593288 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -26.326 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: 4 ===================================== Write number: 970 Temperature: 0.688889 Total energy: -352.714819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.988234 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.117 local terms energy: -101.945808 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -26.171 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: 4, replica: 10 ===================================== Write number: 970 Temperature: 0.733333 Total energy: -353.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.651380 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.436 local terms energy: -111.836450 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 7.402 (S_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: 970 Temperature: 0.777778 Total energy: -330.669730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849733 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -98.193 Base-Backbone interact. energy: 0.235 local terms energy: -82.959215 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 970 Temperature: 0.822222 Total energy: -328.928833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.928833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.935152 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -93.786 Base-Backbone interact. energy: -1.083 local terms energy: -88.462057 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -15.291 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: 3 ===================================== Write number: 970 Temperature: 0.866667 Total energy: -316.826880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.826880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.573387 (E_RNA) where: Base-Base interactions energy: -235.906 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.039 local terms energy: -82.673198 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 970 Temperature: 0.911111 Total energy: -316.068685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.068685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.119432 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -87.578 Base-Backbone interact. energy: 0.354 local terms energy: -92.234164 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 970 Temperature: 0.955556 Total energy: -277.832990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.832990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.996512 (E_RNA) where: Base-Base interactions energy: -202.527 where: short stacking energy: -82.822 Base-Backbone interact. energy: 1.341 local terms energy: -77.027564 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 970 Temperature: 1.000000 Total energy: -246.636277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.636277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.100004 (E_RNA) where: Base-Base interactions energy: -173.596 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.026 local terms energy: -85.478268 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 12.464 (S_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: 971 Temperature: 0.600000 Total energy: -390.193850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.218665 (E_RNA) where: Base-Base interactions energy: -276.463 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.042 local terms energy: -113.713699 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -32.813 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: 971 Temperature: 0.644444 Total energy: -372.181613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181613 (E_RNA) where: Base-Base interactions energy: -263.736 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.651 local terms energy: -107.794398 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -25.205 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: 4 ===================================== Write number: 971 Temperature: 0.688889 Total energy: -355.231130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.231130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.268740 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -97.422 Base-Backbone interact. energy: -1.126 local terms energy: -101.052575 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -22.126 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: 4, replica: 6 ===================================== Write number: 971 Temperature: 0.733333 Total energy: -340.582301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.582301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.005943 (E_RNA) where: Base-Base interactions energy: -248.194 where: short stacking energy: -94.370 Base-Backbone interact. energy: 1.880 local terms energy: -94.692025 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -18.057 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: 10 ===================================== Write number: 971 Temperature: 0.777778 Total energy: -339.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.520755 (E_RNA) where: Base-Base interactions energy: -243.608 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.002 local terms energy: -102.910678 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -28.777 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: 6, replica: 2 ===================================== Write number: 971 Temperature: 0.822222 Total energy: -326.464833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.464833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.502878 (E_RNA) where: Base-Base interactions energy: -237.376 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.706 local terms energy: -88.420544 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -16.185 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: 971 Temperature: 0.866667 Total energy: -318.431592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.431592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.188033 (E_RNA) where: Base-Base interactions energy: -235.514 where: short stacking energy: -95.254 Base-Backbone interact. energy: -1.157 local terms energy: -83.566187 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 971 Temperature: 0.911111 Total energy: -304.651813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.651813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866701 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -86.410 Base-Backbone interact. energy: -0.367 local terms energy: -87.591278 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -17.830 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: 9, replica: 7 ===================================== Write number: 971 Temperature: 0.955556 Total energy: -274.303045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.303045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.806762 (E_RNA) where: Base-Base interactions energy: -204.601 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.065 local terms energy: -70.649972 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 971 Temperature: 1.000000 Total energy: -258.478780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.668827 (E_RNA) where: Base-Base interactions energy: -190.131 where: short stacking energy: -76.727 Base-Backbone interact. energy: -1.533 local terms energy: -77.005233 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 10.190 (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: 972 Temperature: 0.600000 Total energy: -389.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.132535 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.041 local terms energy: -117.511263 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 972 Temperature: 0.644444 Total energy: -373.514499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.535266 (E_RNA) where: Base-Base interactions energy: -265.892 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.520 local terms energy: -107.122482 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.070 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: 4 ===================================== Write number: 972 Temperature: 0.688889 Total energy: -359.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399568 (E_RNA) where: Base-Base interactions energy: -249.919 where: short stacking energy: -99.002 Base-Backbone interact. energy: -1.016 local terms energy: -108.464590 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -23.105 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: 972 Temperature: 0.733333 Total energy: -347.003806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.003806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.108639 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -93.821 Base-Backbone interact. energy: 0.078 local terms energy: -89.743675 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 972 Temperature: 0.777778 Total energy: -334.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.404644 (E_RNA) where: Base-Base interactions energy: -241.273 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.726 local terms energy: -92.404690 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -15.999 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: 6, replica: 10 ===================================== Write number: 972 Temperature: 0.822222 Total energy: -332.605057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.325967 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -105.751 Base-Backbone interact. energy: -0.288 local terms energy: -91.724079 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 6.721 (S_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: 972 Temperature: 0.866667 Total energy: -322.501844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.501844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.330210 (E_RNA) where: Base-Base interactions energy: -228.543 where: short stacking energy: -90.151 Base-Backbone interact. energy: -2.023 local terms energy: -93.074219 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 972 Temperature: 0.911111 Total energy: -304.463870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.463870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.751668 (E_RNA) where: Base-Base interactions energy: -220.413 where: short stacking energy: -83.054 Base-Backbone interact. energy: -1.149 local terms energy: -84.274625 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.288 (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: 5 ===================================== Write number: 972 Temperature: 0.955556 Total energy: -259.856615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.856615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.585979 (E_RNA) where: Base-Base interactions energy: -183.506 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.646 local terms energy: -87.433928 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 11.729 (S_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: 972 Temperature: 1.000000 Total energy: -267.760339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.760339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.863122 (E_RNA) where: Base-Base interactions energy: -196.894 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.651 local terms energy: -70.945958 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 973 Temperature: 0.600000 Total energy: -390.019273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.019273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.108377 (E_RNA) where: Base-Base interactions energy: -272.033 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.000 local terms energy: -118.075399 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -31.262 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: 4 ===================================== Write number: 973 Temperature: 0.644444 Total energy: -351.257228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.257228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.284914 (E_RNA) where: Base-Base interactions energy: -249.792 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.944 local terms energy: -100.549257 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.755 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: 3, replica: 1 ===================================== Write number: 973 Temperature: 0.688889 Total energy: -375.328671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.328671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.350487 (E_RNA) where: Base-Base interactions energy: -268.451 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.694 local terms energy: -106.206233 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -24.006 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: 2 ===================================== Write number: 973 Temperature: 0.733333 Total energy: -331.459904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.459904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734827 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -102.042 Base-Backbone interact. energy: 0.493 local terms energy: -90.545281 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -16.386 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: 6 ===================================== Write number: 973 Temperature: 0.777778 Total energy: -336.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.009095 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.162 local terms energy: -91.805225 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.167 (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: 3 ===================================== Write number: 973 Temperature: 0.822222 Total energy: -327.878484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.708324 (E_RNA) where: Base-Base interactions energy: -236.464 where: short stacking energy: -97.142 Base-Backbone interact. energy: 1.121 local terms energy: -93.799043 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 973 Temperature: 0.866667 Total energy: -333.096960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.096960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.457017 (E_RNA) where: Base-Base interactions energy: -237.370 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.303 local terms energy: -101.784661 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 6.360 (S_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: 973 Temperature: 0.911111 Total energy: -309.021567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.021567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.064535 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.741 local terms energy: -82.973297 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 973 Temperature: 0.955556 Total energy: -256.777395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.777395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.843853 (E_RNA) where: Base-Base interactions energy: -185.885 where: short stacking energy: -71.914 Base-Backbone interact. energy: -1.139 local terms energy: -81.157970 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 973 Temperature: 1.000000 Total energy: -272.924968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140365 (E_RNA) where: Base-Base interactions energy: -196.505 where: short stacking energy: -76.000 Base-Backbone interact. energy: 2.261 local terms energy: -78.895984 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -19.746 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: 1, replica: 8 ===================================== Write number: 974 Temperature: 0.600000 Total energy: -392.611214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.695643 (E_RNA) where: Base-Base interactions energy: -277.670 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.001 local terms energy: -115.266720 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 974 Temperature: 0.644444 Total energy: -356.739788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.739788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.807350 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -97.521 Base-Backbone interact. energy: -1.049 local terms energy: -104.642465 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 974 Temperature: 0.688889 Total energy: -371.026132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.026132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.198551 (E_RNA) where: Base-Base interactions energy: -267.116 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.111 local terms energy: -103.971677 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -23.564 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: 2 ===================================== Write number: 974 Temperature: 0.733333 Total energy: -330.924665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.924665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937794 (E_RNA) where: Base-Base interactions energy: -237.340 where: short stacking energy: -100.398 Base-Backbone interact. energy: 0.502 local terms energy: -94.099527 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -17.756 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: 6 ===================================== Write number: 974 Temperature: 0.777778 Total energy: -335.101333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.101333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.254615 (E_RNA) where: Base-Base interactions energy: -241.009 where: short stacking energy: -94.410 Base-Backbone interact. energy: 1.007 local terms energy: -95.320056 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 974 Temperature: 0.822222 Total energy: -329.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.544139 (E_RNA) where: Base-Base interactions energy: -242.838 where: short stacking energy: -96.696 Base-Backbone interact. energy: 0.282 local terms energy: -88.767773 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 974 Temperature: 0.866667 Total energy: -336.870672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148070 (E_RNA) where: Base-Base interactions energy: -237.289 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.036 local terms energy: -105.823445 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -29.030 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: 8, replica: 9 ===================================== Write number: 974 Temperature: 0.911111 Total energy: -307.097690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.097690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.152168 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -86.788 Base-Backbone interact. energy: -0.848 local terms energy: -81.291054 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -15.830 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: 7 ===================================== Write number: 974 Temperature: 0.955556 Total energy: -283.330393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.330393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.469016 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.388 local terms energy: -80.009828 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -16.936 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: 10, replica: 5 ===================================== Write number: 974 Temperature: 1.000000 Total energy: -248.039780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.039780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.146968 (E_RNA) where: Base-Base interactions energy: -175.692 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.642 local terms energy: -80.812517 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 9.107 (S_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: 975 Temperature: 0.600000 Total energy: -392.683915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.683915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.766636 (E_RNA) where: Base-Base interactions energy: -274.484 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.216 local terms energy: -118.072890 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 975 Temperature: 0.644444 Total energy: -373.085785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.085785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085785 (E_RNA) where: Base-Base interactions energy: -269.140 where: short stacking energy: -102.081 Base-Backbone interact. energy: -1.106 local terms energy: -102.839508 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.951 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: 4 ===================================== Write number: 975 Temperature: 0.688889 Total energy: -352.945853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.953809 (E_RNA) where: Base-Base interactions energy: -243.611 where: short stacking energy: -91.368 Base-Backbone interact. energy: -2.825 local terms energy: -106.622091 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 975 Temperature: 0.733333 Total energy: -336.356769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.356769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408032 (E_RNA) where: Base-Base interactions energy: -249.634 where: short stacking energy: -95.843 Base-Backbone interact. energy: 0.282 local terms energy: -87.680926 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 975 Temperature: 0.777778 Total energy: -325.037223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.037223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.503925 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.406 local terms energy: -95.008458 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -17.736 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: 6, replica: 10 ===================================== Write number: 975 Temperature: 0.822222 Total energy: -341.595056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.595056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.046563 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.015 local terms energy: -112.005569 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -28.994 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: 7, replica: 3 ===================================== Write number: 975 Temperature: 0.866667 Total energy: -325.887390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.887390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.801106 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.506 local terms energy: -90.322184 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.914 (S_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: 975 Temperature: 0.911111 Total energy: -309.782083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.925661 (E_RNA) where: Base-Base interactions energy: -223.991 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.648 local terms energy: -85.286693 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -14.031 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: 975 Temperature: 0.955556 Total energy: -281.296269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.296269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.974765 (E_RNA) where: Base-Base interactions energy: -207.547 where: short stacking energy: -81.495 Base-Backbone interact. energy: 0.070 local terms energy: -74.714784 where: bonds (distance) C4'-P energy: -6.633 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 975 Temperature: 1.000000 Total energy: -257.357981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.357981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.628790 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.495 local terms energy: -80.994005 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 9.271 (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: 976 Temperature: 0.600000 Total energy: -378.149703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.149703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174367 (E_RNA) where: Base-Base interactions energy: -269.259 where: short stacking energy: -101.731 Base-Backbone interact. energy: -1.122 local terms energy: -107.792879 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -24.867 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: 8 ===================================== Write number: 976 Temperature: 0.644444 Total energy: -390.308245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313950 (E_RNA) where: Base-Base interactions energy: -276.072 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.000 local terms energy: -114.920611 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 976 Temperature: 0.688889 Total energy: -342.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.082722 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -98.320 Base-Backbone interact. energy: 0.001 local terms energy: -94.462659 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -16.839 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: 4, replica: 4 ===================================== Write number: 976 Temperature: 0.733333 Total energy: -354.692849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.692849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.744003 (E_RNA) where: Base-Base interactions energy: -250.887 where: short stacking energy: -100.248 Base-Backbone interact. energy: -1.077 local terms energy: -102.779323 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -23.246 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: 10 ===================================== Write number: 976 Temperature: 0.777778 Total energy: -339.412623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.412623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956097 (E_RNA) where: Base-Base interactions energy: -244.119 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.004 local terms energy: -101.833329 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -29.704 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: 6, replica: 2 ===================================== Write number: 976 Temperature: 0.822222 Total energy: -321.576725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.576725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.792705 (E_RNA) where: Base-Base interactions energy: -226.970 where: short stacking energy: -91.971 Base-Backbone interact. energy: -1.393 local terms energy: -93.429380 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -17.226 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: 3 ===================================== Write number: 976 Temperature: 0.866667 Total energy: -315.822988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.822988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.265060 (E_RNA) where: Base-Base interactions energy: -230.848 where: short stacking energy: -91.922 Base-Backbone interact. energy: -1.147 local terms energy: -84.341569 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 976 Temperature: 0.911111 Total energy: -307.206257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.206257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.502124 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -80.749 Base-Backbone interact. energy: -1.129 local terms energy: -92.359944 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -15.690 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: 5 ===================================== Write number: 976 Temperature: 0.955556 Total energy: -272.039511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.039511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.623673 (E_RNA) where: Base-Base interactions energy: -188.626 where: short stacking energy: -76.957 Base-Backbone interact. energy: 1.112 local terms energy: -94.109578 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 9.584 (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: 7 ===================================== Write number: 976 Temperature: 1.000000 Total energy: -273.724370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.724370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.955498 (E_RNA) where: Base-Base interactions energy: -188.567 where: short stacking energy: -71.688 Base-Backbone interact. energy: 0.963 local terms energy: -87.229125 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 977 Temperature: 0.600000 Total energy: -380.885870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.161543 (E_RNA) where: Base-Base interactions energy: -272.804 where: short stacking energy: -108.124 Base-Backbone interact. energy: 0.096 local terms energy: -108.453785 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -25.168 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: 8 ===================================== Write number: 977 Temperature: 0.644444 Total energy: -384.876853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.876853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933082 (E_RNA) where: Base-Base interactions energy: -274.856 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.009 local terms energy: -110.068587 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -31.462 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: 6 ===================================== Write number: 977 Temperature: 0.688889 Total energy: -338.042147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.242637 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.154 local terms energy: -88.455971 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -15.214 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: 4 ===================================== Write number: 977 Temperature: 0.733333 Total energy: -341.296553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.396830 (E_RNA) where: Base-Base interactions energy: -237.848 where: short stacking energy: -94.544 Base-Backbone interact. energy: -1.565 local terms energy: -101.983404 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -23.102 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: 5, replica: 10 ===================================== Write number: 977 Temperature: 0.777778 Total energy: -337.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.554391 (E_RNA) where: Base-Base interactions energy: -238.828 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.013 local terms energy: -104.713085 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 5.718 (S_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: 977 Temperature: 0.822222 Total energy: -324.761859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.279060 (E_RNA) where: Base-Base interactions energy: -234.587 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.641 local terms energy: -91.051354 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 1.517 (S_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: 977 Temperature: 0.866667 Total energy: -313.636056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.636056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.826381 (E_RNA) where: Base-Base interactions energy: -218.011 where: short stacking energy: -79.737 Base-Backbone interact. energy: -1.006 local terms energy: -94.809754 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -14.012 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: 9 ===================================== Write number: 977 Temperature: 0.911111 Total energy: -306.245020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.245020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354234 (E_RNA) where: Base-Base interactions energy: -221.344 where: short stacking energy: -84.577 Base-Backbone interact. energy: -1.079 local terms energy: -83.931582 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -15.508 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: 9, replica: 5 ===================================== Write number: 977 Temperature: 0.955556 Total energy: -264.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.019323 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -76.840 Base-Backbone interact. energy: -2.199 local terms energy: -91.625864 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 977 Temperature: 1.000000 Total energy: -271.364001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.364001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.607598 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -66.186 Base-Backbone interact. energy: -1.186 local terms energy: -73.998761 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -9.420 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: 8 ===================================== Write number: 978 Temperature: 0.600000 Total energy: -393.627557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.627557 (E_RNA) where: Base-Base interactions energy: -277.892 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.001 local terms energy: -115.743412 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 978 Temperature: 0.644444 Total energy: -376.886021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.886021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.892238 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.402 local terms energy: -108.349352 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -25.599 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: 4 ===================================== Write number: 978 Temperature: 0.688889 Total energy: -352.696830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.696830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716982 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -100.259 Base-Backbone interact. energy: -2.248 local terms energy: -103.103361 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -25.290 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: 978 Temperature: 0.733333 Total energy: -340.058942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.058942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125790 (E_RNA) where: Base-Base interactions energy: -247.807 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.210 local terms energy: -92.108865 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -16.901 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: 978 Temperature: 0.777778 Total energy: -340.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.091754 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.462 local terms energy: -102.181982 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 5.469 (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: 978 Temperature: 0.822222 Total energy: -321.239386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.239386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.331880 (E_RNA) where: Base-Base interactions energy: -241.757 where: short stacking energy: -97.517 Base-Backbone interact. energy: -1.197 local terms energy: -79.378152 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 1.092 (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: 978 Temperature: 0.866667 Total energy: -315.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.564170 (E_RNA) where: Base-Base interactions energy: -217.268 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.311 local terms energy: -97.984883 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -17.600 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: 8, replica: 2 ===================================== Write number: 978 Temperature: 0.911111 Total energy: -303.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.018461 (E_RNA) where: Base-Base interactions energy: -218.920 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.461 local terms energy: -84.636706 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -14.183 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: 7 ===================================== Write number: 978 Temperature: 0.955556 Total energy: -276.667534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.667534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.732612 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -73.919 Base-Backbone interact. energy: 1.008 local terms energy: -70.227710 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 978 Temperature: 1.000000 Total energy: -262.372946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.372946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.833786 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.574 local terms energy: -91.420202 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 979 Temperature: 0.600000 Total energy: -392.999901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.999901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.084882 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.189 local terms energy: -119.605198 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 979 Temperature: 0.644444 Total energy: -371.056606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.056606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.056672 (E_RNA) where: Base-Base interactions energy: -265.416 where: short stacking energy: -101.294 Base-Backbone interact. energy: -1.598 local terms energy: -104.042737 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -25.919 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: 4 ===================================== Write number: 979 Temperature: 0.688889 Total energy: -353.770270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.858935 (E_RNA) where: Base-Base interactions energy: -246.543 where: short stacking energy: -100.533 Base-Backbone interact. energy: -1.848 local terms energy: -105.467719 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -23.231 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: 979 Temperature: 0.733333 Total energy: -341.440687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.440687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.785685 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.015 local terms energy: -110.790429 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 5.345 (S_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: 979 Temperature: 0.777778 Total energy: -333.953246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.953246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.036889 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.134 local terms energy: -91.805386 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 979 Temperature: 0.822222 Total energy: -322.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.685900 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.445 local terms energy: -95.936609 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -19.898 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: 3 ===================================== Write number: 979 Temperature: 0.866667 Total energy: -316.574425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.574425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.548607 (E_RNA) where: Base-Base interactions energy: -223.213 where: short stacking energy: -87.637 Base-Backbone interact. energy: -1.220 local terms energy: -93.484974 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 979 Temperature: 0.911111 Total energy: -310.570216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.570216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.610600 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -80.311 Base-Backbone interact. energy: -1.633 local terms energy: -86.684948 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -13.721 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: 7 ===================================== Write number: 979 Temperature: 0.955556 Total energy: -284.774818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.774818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874466 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -74.813 Base-Backbone interact. energy: 0.493 local terms energy: -84.246118 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -11.439 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: 10, replica: 5 ===================================== Write number: 979 Temperature: 1.000000 Total energy: -276.813210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.813210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.719236 (E_RNA) where: Base-Base interactions energy: -187.867 where: short stacking energy: -77.196 Base-Backbone interact. energy: -1.221 local terms energy: -99.321011 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 980 Temperature: 0.600000 Total energy: -390.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041008 (E_RNA) where: Base-Base interactions energy: -274.045 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.173 local terms energy: -116.030187 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 980 Temperature: 0.644444 Total energy: -373.164282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.231541 (E_RNA) where: Base-Base interactions energy: -267.274 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.867 local terms energy: -105.091239 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -25.289 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: 4 ===================================== Write number: 980 Temperature: 0.688889 Total energy: -352.708983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.756168 (E_RNA) where: Base-Base interactions energy: -246.091 where: short stacking energy: -98.555 Base-Backbone interact. energy: 0.668 local terms energy: -107.332931 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -23.023 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: 10 ===================================== Write number: 980 Temperature: 0.733333 Total energy: -342.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690868 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.005 local terms energy: -103.539843 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -27.659 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: 5, replica: 9 ===================================== Write number: 980 Temperature: 0.777778 Total energy: -326.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570764 (E_RNA) where: Base-Base interactions energy: -238.904 where: short stacking energy: -101.746 Base-Backbone interact. energy: -0.365 local terms energy: -87.301587 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -18.977 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: 6 ===================================== Write number: 980 Temperature: 0.822222 Total energy: -330.070348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.070348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510940 (E_RNA) where: Base-Base interactions energy: -243.149 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.261 local terms energy: -87.916896 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 980 Temperature: 0.866667 Total energy: -309.184707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.184707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.232881 (E_RNA) where: Base-Base interactions energy: -222.241 where: short stacking energy: -81.806 Base-Backbone interact. energy: 0.374 local terms energy: -87.365634 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -9.570 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: 3 ===================================== Write number: 980 Temperature: 0.911111 Total energy: -319.172856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.172856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.812770 (E_RNA) where: Base-Base interactions energy: -237.065 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.796 local terms energy: -82.469465 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 980 Temperature: 0.955556 Total energy: -283.708764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.708764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.916411 (E_RNA) where: Base-Base interactions energy: -196.840 where: short stacking energy: -88.869 Base-Backbone interact. energy: -1.413 local terms energy: -96.110623 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 980 Temperature: 1.000000 Total energy: -272.493500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.493500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.623215 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -73.942 Base-Backbone interact. energy: -0.595 local terms energy: -69.874167 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -8.025 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: 1, replica: 8 ===================================== Write number: 981 Temperature: 0.600000 Total energy: -385.503025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557891 (E_RNA) where: Base-Base interactions energy: -272.827 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.004 local terms energy: -112.727291 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -32.290 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: 981 Temperature: 0.644444 Total energy: -364.510571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.510571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.583990 (E_RNA) where: Base-Base interactions energy: -266.002 where: short stacking energy: -97.911 Base-Backbone interact. energy: 0.814 local terms energy: -99.743573 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 981 Temperature: 0.688889 Total energy: -359.160319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176215 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -101.031 Base-Backbone interact. energy: -1.142 local terms energy: -102.545352 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -23.203 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: 9 ===================================== Write number: 981 Temperature: 0.733333 Total energy: -333.892077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.933741 (E_RNA) where: Base-Base interactions energy: -234.309 where: short stacking energy: -97.245 Base-Backbone interact. energy: -1.051 local terms energy: -98.573216 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.650 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: 10 ===================================== Write number: 981 Temperature: 0.777778 Total energy: -341.510352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.510352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.575340 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.115 local terms energy: -104.555015 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 5.065 (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: 981 Temperature: 0.822222 Total energy: -337.554204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.554204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.930621 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -99.747 Base-Backbone interact. energy: 1.995 local terms energy: -98.613604 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -17.108 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: 2 ===================================== Write number: 981 Temperature: 0.866667 Total energy: -310.713873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.713873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.822247 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.729 local terms energy: -83.513239 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -15.171 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: 981 Temperature: 0.911111 Total energy: -320.546396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.361864 (E_RNA) where: Base-Base interactions energy: -234.530 where: short stacking energy: -94.879 Base-Backbone interact. energy: -1.079 local terms energy: -85.752967 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.815 (S_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: 981 Temperature: 0.955556 Total energy: -270.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.408435 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -83.763 Base-Backbone interact. energy: -0.446 local terms energy: -89.187098 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 981 Temperature: 1.000000 Total energy: -281.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262659 (E_RNA) where: Base-Base interactions energy: -203.567 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.440 local terms energy: -78.255780 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -12.129 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: 8 ===================================== Write number: 982 Temperature: 0.600000 Total energy: -393.592607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.600360 (E_RNA) where: Base-Base interactions energy: -275.560 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.130 local terms energy: -119.166425 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 982 Temperature: 0.644444 Total energy: -361.691420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.691420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.715047 (E_RNA) where: Base-Base interactions energy: -258.745 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.645 local terms energy: -102.324636 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -23.117 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: 4 ===================================== Write number: 982 Temperature: 0.688889 Total energy: -350.271225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.271225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434956 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -98.089 Base-Backbone interact. energy: -1.853 local terms energy: -100.752565 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 982 Temperature: 0.733333 Total energy: -329.913853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.913853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.453236 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.290 local terms energy: -98.314253 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.539 (S_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: 982 Temperature: 0.777778 Total energy: -343.709998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.709998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.903594 (E_RNA) where: Base-Base interactions energy: -245.802 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.002 local terms energy: -104.098609 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -26.774 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: 6, replica: 6 ===================================== Write number: 982 Temperature: 0.822222 Total energy: -330.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.494300 (E_RNA) where: Base-Base interactions energy: -239.575 where: short stacking energy: -92.732 Base-Backbone interact. energy: 0.732 local terms energy: -91.651114 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.823 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: 3 ===================================== Write number: 982 Temperature: 0.866667 Total energy: -319.952063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.952063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.519455 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -94.147 Base-Backbone interact. energy: 2.068 local terms energy: -84.881562 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -18.484 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: 8, replica: 2 ===================================== Write number: 982 Temperature: 0.911111 Total energy: -314.863688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.863688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.206871 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -95.170 Base-Backbone interact. energy: -1.083 local terms energy: -91.263961 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -16.530 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: 7 ===================================== Write number: 982 Temperature: 0.955556 Total energy: -280.494055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.494055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.697816 (E_RNA) where: Base-Base interactions energy: -201.750 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.577 local terms energy: -78.371305 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -12.148 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: 5 ===================================== Write number: 982 Temperature: 1.000000 Total energy: -267.492486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.492486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.276373 (E_RNA) where: Base-Base interactions energy: -194.315 where: short stacking energy: -83.497 Base-Backbone interact. energy: 1.160 local terms energy: -87.457924 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 983 Temperature: 0.600000 Total energy: -397.110032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.250383 (E_RNA) where: Base-Base interactions energy: -280.070 where: short stacking energy: -121.314 Base-Backbone interact. energy: -0.158 local terms energy: -117.232235 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 983 Temperature: 0.644444 Total energy: -354.153457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.153457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.325693 (E_RNA) where: Base-Base interactions energy: -252.829 where: short stacking energy: -100.894 Base-Backbone interact. energy: -1.259 local terms energy: -100.237699 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -21.933 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: 1 ===================================== Write number: 983 Temperature: 0.688889 Total energy: -369.527821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.527821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.622184 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.831 local terms energy: -107.354285 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -25.572 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: 10 ===================================== Write number: 983 Temperature: 0.733333 Total energy: -345.429343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.429343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.837886 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.167 local terms energy: -106.169734 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 6.409 (S_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: 983 Temperature: 0.777778 Total energy: -331.323931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.323931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.609908 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.413 local terms energy: -98.547902 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -16.006 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: 3 ===================================== Write number: 983 Temperature: 0.822222 Total energy: -326.059415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.059415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518077 (E_RNA) where: Base-Base interactions energy: -241.118 where: short stacking energy: -100.602 Base-Backbone interact. energy: -0.881 local terms energy: -84.768410 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 983 Temperature: 0.866667 Total energy: -323.370500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.370500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.462133 (E_RNA) where: Base-Base interactions energy: -237.175 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.250 local terms energy: -86.037352 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 983 Temperature: 0.911111 Total energy: -321.696259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.696259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.875597 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.109 local terms energy: -90.796711 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -17.501 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: 9, replica: 7 ===================================== Write number: 983 Temperature: 0.955556 Total energy: -284.225127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.225127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.459750 (E_RNA) where: Base-Base interactions energy: -198.969 where: short stacking energy: -73.910 Base-Backbone interact. energy: 1.122 local terms energy: -86.612270 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -11.475 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: 5 ===================================== Write number: 983 Temperature: 1.000000 Total energy: -276.064993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.064993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.412790 (E_RNA) where: Base-Base interactions energy: -193.757 where: short stacking energy: -81.545 Base-Backbone interact. energy: -1.221 local terms energy: -90.440430 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 984 Temperature: 0.600000 Total energy: -392.329639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.423517 (E_RNA) where: Base-Base interactions energy: -278.634 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.009 local terms energy: -114.325276 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 984 Temperature: 0.644444 Total energy: -353.850709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.850709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.903047 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -102.766 Base-Backbone interact. energy: 0.297 local terms energy: -97.611299 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 984 Temperature: 0.688889 Total energy: -362.221023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.221023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.447085 (E_RNA) where: Base-Base interactions energy: -255.500 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.550 local terms energy: -106.640409 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.226 (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: 10 ===================================== Write number: 984 Temperature: 0.733333 Total energy: -342.881065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.881065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.681364 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -111.213 Base-Backbone interact. energy: -0.297 local terms energy: -108.071373 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 6.800 (S_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: 984 Temperature: 0.777778 Total energy: -328.759301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.759301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.607001 (E_RNA) where: Base-Base interactions energy: -243.294 where: short stacking energy: -101.430 Base-Backbone interact. energy: -2.044 local terms energy: -84.647656 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 984 Temperature: 0.822222 Total energy: -336.611874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.611874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.680414 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -98.030 Base-Backbone interact. energy: 0.155 local terms energy: -103.755094 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -20.310 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: 2 ===================================== Write number: 984 Temperature: 0.866667 Total energy: -325.265124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.265124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.620641 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -100.963 Base-Backbone interact. energy: 0.691 local terms energy: -94.127367 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -17.238 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: 8, replica: 6 ===================================== Write number: 984 Temperature: 0.911111 Total energy: -317.426538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.703428 (E_RNA) where: Base-Base interactions energy: -231.223 where: short stacking energy: -86.122 Base-Backbone interact. energy: 0.413 local terms energy: -86.893878 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -15.689 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: 9, replica: 5 ===================================== Write number: 984 Temperature: 0.955556 Total energy: -270.328301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.328301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.476192 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -82.134 Base-Backbone interact. energy: 0.226 local terms energy: -83.601203 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 9.148 (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: 7 ===================================== Write number: 984 Temperature: 1.000000 Total energy: -277.881734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.881734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.058253 (E_RNA) where: Base-Base interactions energy: -201.866 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.417 local terms energy: -75.775135 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -11.495 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: 1, replica: 8 ===================================== Write number: 985 Temperature: 0.600000 Total energy: -389.768975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.768975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.951964 (E_RNA) where: Base-Base interactions energy: -270.809 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.364 local terms energy: -119.296989 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 985 Temperature: 0.644444 Total energy: -371.151050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.160399 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.597 local terms energy: -110.825440 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 985 Temperature: 0.688889 Total energy: -351.768677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.768677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.899368 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -102.007 Base-Backbone interact. energy: 0.045 local terms energy: -102.863512 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -19.838 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: 10 ===================================== Write number: 985 Temperature: 0.733333 Total energy: -360.540040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924123 (E_RNA) where: Base-Base interactions energy: -261.086 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.171 local terms energy: -105.667053 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 6.384 (S_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: 985 Temperature: 0.777778 Total energy: -335.702592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.702592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.632883 (E_RNA) where: Base-Base interactions energy: -247.735 where: short stacking energy: -98.935 Base-Backbone interact. energy: -1.037 local terms energy: -88.198181 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 985 Temperature: 0.822222 Total energy: -319.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.038816 (E_RNA) where: Base-Base interactions energy: -227.363 where: short stacking energy: -91.582 Base-Backbone interact. energy: -0.146 local terms energy: -92.530692 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -18.823 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: 2 ===================================== Write number: 985 Temperature: 0.866667 Total energy: -319.496680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556907 (E_RNA) where: Base-Base interactions energy: -226.212 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.972 local terms energy: -92.373169 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -16.030 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: 6 ===================================== Write number: 985 Temperature: 0.911111 Total energy: -322.712739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.045634 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -89.607 Base-Backbone interact. energy: 1.274 local terms energy: -87.811671 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -14.432 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: 5 ===================================== Write number: 985 Temperature: 0.955556 Total energy: -276.830978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.985981 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.616 local terms energy: -88.097370 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 985 Temperature: 1.000000 Total energy: -272.611196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.611196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.982554 (E_RNA) where: Base-Base interactions energy: -189.462 where: short stacking energy: -62.509 Base-Backbone interact. energy: 0.636 local terms energy: -84.156565 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -9.949 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: 8 ===================================== Write number: 986 Temperature: 0.600000 Total energy: -391.111335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.111335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.196366 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -119.313 Base-Backbone interact. energy: -0.011 local terms energy: -118.029859 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 986 Temperature: 0.644444 Total energy: -372.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424947 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -98.760 Base-Backbone interact. energy: -1.041 local terms energy: -104.309865 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -23.489 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: 986 Temperature: 0.688889 Total energy: -349.348171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.348171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330711 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.002 local terms energy: -109.915119 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 986 Temperature: 0.733333 Total energy: -345.421508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.421508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.431623 (E_RNA) where: Base-Base interactions energy: -244.554 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.840 local terms energy: -100.037565 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -20.623 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: 5, replica: 3 ===================================== Write number: 986 Temperature: 0.777778 Total energy: -336.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.418860 (E_RNA) where: Base-Base interactions energy: -244.510 where: short stacking energy: -97.287 Base-Backbone interact. energy: 0.230 local terms energy: -93.640148 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 986 Temperature: 0.822222 Total energy: -313.618782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.618782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.630623 (E_RNA) where: Base-Base interactions energy: -228.333 where: short stacking energy: -90.091 Base-Backbone interact. energy: -1.219 local terms energy: -84.079520 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -16.535 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: 6 ===================================== Write number: 986 Temperature: 0.866667 Total energy: -324.208944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.208944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.498315 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -87.718 Base-Backbone interact. energy: 0.011 local terms energy: -89.452103 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -16.449 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: 2 ===================================== Write number: 986 Temperature: 0.911111 Total energy: -317.212466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.244592 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.929 local terms energy: -86.393516 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -15.879 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: 9, replica: 7 ===================================== Write number: 986 Temperature: 0.955556 Total energy: -275.598984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.999038 (E_RNA) where: Base-Base interactions energy: -206.272 where: short stacking energy: -73.759 Base-Backbone interact. energy: -0.444 local terms energy: -69.283651 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -10.446 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: 10, replica: 5 ===================================== Write number: 986 Temperature: 1.000000 Total energy: -261.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103731 (E_RNA) where: Base-Base interactions energy: -185.959 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.513 local terms energy: -88.164125 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 987 Temperature: 0.600000 Total energy: -392.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.979476 (E_RNA) where: Base-Base interactions energy: -277.332 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.006 local terms energy: -117.131542 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 987 Temperature: 0.644444 Total energy: -372.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.743111 (E_RNA) where: Base-Base interactions energy: -266.827 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.552 local terms energy: -105.364206 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -25.081 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: 987 Temperature: 0.688889 Total energy: -351.261943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.861468 (E_RNA) where: Base-Base interactions energy: -247.947 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.042 local terms energy: -111.797474 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 987 Temperature: 0.733333 Total energy: -333.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.962026 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.387 local terms energy: -89.749415 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 987 Temperature: 0.777778 Total energy: -340.332748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.355888 (E_RNA) where: Base-Base interactions energy: -243.904 where: short stacking energy: -94.446 Base-Backbone interact. energy: -1.388 local terms energy: -95.063672 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -19.556 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: 6, replica: 6 ===================================== Write number: 987 Temperature: 0.822222 Total energy: -337.787498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.787498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.002304 (E_RNA) where: Base-Base interactions energy: -247.599 where: short stacking energy: -104.390 Base-Backbone interact. energy: 1.668 local terms energy: -92.070563 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -17.623 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: 9 ===================================== Write number: 987 Temperature: 0.866667 Total energy: -310.250782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.250782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.310172 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -83.672 Base-Backbone interact. energy: -1.575 local terms energy: -91.565962 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -15.343 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: 2 ===================================== Write number: 987 Temperature: 0.911111 Total energy: -309.464577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.464577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.519308 (E_RNA) where: Base-Base interactions energy: -222.836 where: short stacking energy: -94.852 Base-Backbone interact. energy: 1.341 local terms energy: -88.024112 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -16.913 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: 7 ===================================== Write number: 987 Temperature: 0.955556 Total energy: -279.577255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.577255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.593128 (E_RNA) where: Base-Base interactions energy: -210.851 where: short stacking energy: -83.620 Base-Backbone interact. energy: 3.801 local terms energy: -72.542239 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -16.739 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: 5 ===================================== Write number: 987 Temperature: 1.000000 Total energy: -247.874544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.874544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573969 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -84.602 Base-Backbone interact. energy: 0.243 local terms energy: -74.172773 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 8.699 (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: 8 ===================================== Write number: 988 Temperature: 0.600000 Total energy: -388.219841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.254267 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.007 local terms energy: -120.400983 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 988 Temperature: 0.644444 Total energy: -373.413741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.413741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413741 (E_RNA) where: Base-Base interactions energy: -262.502 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.696 local terms energy: -111.340449 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 988 Temperature: 0.688889 Total energy: -351.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030049 (E_RNA) where: Base-Base interactions energy: -246.647 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.413 local terms energy: -112.629803 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 988 Temperature: 0.733333 Total energy: -329.520685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.520685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.182141 (E_RNA) where: Base-Base interactions energy: -238.397 where: short stacking energy: -98.126 Base-Backbone interact. energy: -0.455 local terms energy: -91.873208 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 988 Temperature: 0.777778 Total energy: -355.724938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.724938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.002775 (E_RNA) where: Base-Base interactions energy: -261.585 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.329 local terms energy: -94.088224 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -17.810 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: 4 ===================================== Write number: 988 Temperature: 0.822222 Total energy: -336.896327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.925836 (E_RNA) where: Base-Base interactions energy: -237.945 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.965 local terms energy: -98.016101 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -20.345 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: 2 ===================================== Write number: 988 Temperature: 0.866667 Total energy: -327.510283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.510283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.619780 (E_RNA) where: Base-Base interactions energy: -229.629 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.209 local terms energy: -97.782697 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -18.049 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: 988 Temperature: 0.911111 Total energy: -302.843769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.045742 (E_RNA) where: Base-Base interactions energy: -218.870 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.670 local terms energy: -83.658937 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 988 Temperature: 0.955556 Total energy: -266.185214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.185214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.517427 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.254 local terms energy: -100.672118 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 988 Temperature: 1.000000 Total energy: -287.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.776248 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.540 local terms energy: -87.072635 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -18.786 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: 8 ===================================== Write number: 989 Temperature: 0.600000 Total energy: -390.626687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.697431 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.280 local terms energy: -118.534384 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 989 Temperature: 0.644444 Total energy: -371.296712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.296712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.371328 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.672 local terms energy: -101.633779 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -23.782 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: 989 Temperature: 0.688889 Total energy: -351.636942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.636942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495418 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -112.417 Base-Backbone interact. energy: -1.081 local terms energy: -113.520463 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 989 Temperature: 0.733333 Total energy: -352.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.586592 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -105.992 Base-Backbone interact. energy: 0.453 local terms energy: -94.359177 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.370 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: 5, replica: 3 ===================================== Write number: 989 Temperature: 0.777778 Total energy: -331.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.735733 (E_RNA) where: Base-Base interactions energy: -244.863 where: short stacking energy: -104.204 Base-Backbone interact. energy: -0.830 local terms energy: -86.520937 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 989 Temperature: 0.822222 Total energy: -320.319151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.698570 (E_RNA) where: Base-Base interactions energy: -224.441 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.885 local terms energy: -95.371859 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -17.163 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: 7, replica: 4 ===================================== Write number: 989 Temperature: 0.866667 Total energy: -329.360437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.360437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.539300 (E_RNA) where: Base-Base interactions energy: -231.409 where: short stacking energy: -94.633 Base-Backbone interact. energy: -2.492 local terms energy: -95.637955 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -18.969 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: 8, replica: 5 ===================================== Write number: 989 Temperature: 0.911111 Total energy: -264.557456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.557456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.169149 (E_RNA) where: Base-Base interactions energy: -188.418 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.550 local terms energy: -85.776355 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 989 Temperature: 0.955556 Total energy: -300.435310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.435310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.590088 (E_RNA) where: Base-Base interactions energy: -218.932 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.890 local terms energy: -81.339327 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 989 Temperature: 1.000000 Total energy: -288.646562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.816982 (E_RNA) where: Base-Base interactions energy: -209.429 where: short stacking energy: -84.168 Base-Backbone interact. energy: 1.093 local terms energy: -80.481052 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -17.321 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: 8 ===================================== Write number: 990 Temperature: 0.600000 Total energy: -384.163817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.163817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.612395 (E_RNA) where: Base-Base interactions energy: -272.334 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.001 local terms energy: -115.489319 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 990 Temperature: 0.644444 Total energy: -370.704946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.786643 (E_RNA) where: Base-Base interactions energy: -263.883 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.517 local terms energy: -106.386116 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -23.419 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: 6 ===================================== Write number: 990 Temperature: 0.688889 Total energy: -360.725083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.725083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.943686 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.257 local terms energy: -95.466141 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 990 Temperature: 0.733333 Total energy: -344.355386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.351653 (E_RNA) where: Base-Base interactions energy: -249.105 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.500 local terms energy: -101.628279 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 990 Temperature: 0.777778 Total energy: -325.711035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767858 (E_RNA) where: Base-Base interactions energy: -235.184 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.733 local terms energy: -89.850999 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -14.772 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: 3 ===================================== Write number: 990 Temperature: 0.822222 Total energy: -326.875711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.875711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.694369 (E_RNA) where: Base-Base interactions energy: -239.595 where: short stacking energy: -93.023 Base-Backbone interact. energy: 0.456 local terms energy: -89.554752 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 1.819 (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: 4 ===================================== Write number: 990 Temperature: 0.866667 Total energy: -326.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.453945 (E_RNA) where: Base-Base interactions energy: -236.596 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.451 local terms energy: -89.801216 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 990 Temperature: 0.911111 Total energy: -267.292931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.648656 (E_RNA) where: Base-Base interactions energy: -181.651 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.443 local terms energy: -98.866570 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 990 Temperature: 0.955556 Total energy: -297.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.495234 (E_RNA) where: Base-Base interactions energy: -214.103 where: short stacking energy: -81.459 Base-Backbone interact. energy: -1.858 local terms energy: -84.134097 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 990 Temperature: 1.000000 Total energy: -289.083394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.083394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.603566 (E_RNA) where: Base-Base interactions energy: -197.043 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.249 local terms energy: -92.312374 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -21.318 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: 1, replica: 8 ===================================== Write number: 991 Temperature: 0.600000 Total energy: -385.334708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.400255 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.000 local terms energy: -115.702052 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 991 Temperature: 0.644444 Total energy: -378.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.960587 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.803 local terms energy: -106.994446 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -23.808 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: 991 Temperature: 0.688889 Total energy: -355.801909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.801909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.881112 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -105.890 Base-Backbone interact. energy: 1.715 local terms energy: -95.310609 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -17.845 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: 991 Temperature: 0.733333 Total energy: -346.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312070 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -109.238 Base-Backbone interact. energy: -0.412 local terms energy: -108.430098 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 5.811 (S_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: 991 Temperature: 0.777778 Total energy: -328.987445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.987445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232542 (E_RNA) where: Base-Base interactions energy: -237.815 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.077 local terms energy: -91.341188 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -15.498 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: 4 ===================================== Write number: 991 Temperature: 0.822222 Total energy: -337.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.236694 (E_RNA) where: Base-Base interactions energy: -238.166 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.236 local terms energy: -99.862858 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 991 Temperature: 0.866667 Total energy: -323.862483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.862483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.821147 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -93.385 Base-Backbone interact. energy: 1.911 local terms energy: -93.777195 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 991 Temperature: 0.911111 Total energy: -305.543089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.543089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.583421 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.023 local terms energy: -74.748478 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 991 Temperature: 0.955556 Total energy: -269.489589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.489589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.521839 (E_RNA) where: Base-Base interactions energy: -190.264 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.060 local terms energy: -88.728539 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 991 Temperature: 1.000000 Total energy: -289.019835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.019835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068305 (E_RNA) where: Base-Base interactions energy: -202.915 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.628 local terms energy: -85.525254 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -20.886 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: 1, replica: 8 ===================================== Write number: 992 Temperature: 0.600000 Total energy: -389.667773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.912894 (E_RNA) where: Base-Base interactions energy: -273.459 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.000 local terms energy: -117.508411 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 992 Temperature: 0.644444 Total energy: -379.326647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.326647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326647 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.481 local terms energy: -109.088249 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -25.558 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: 992 Temperature: 0.688889 Total energy: -338.356133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.356133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931217 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.127 local terms energy: -96.641614 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -29.468 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: 4, replica: 6 ===================================== Write number: 992 Temperature: 0.733333 Total energy: -345.422507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.582723 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -105.539 Base-Backbone interact. energy: 0.875 local terms energy: -86.943219 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -15.378 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: 4 ===================================== Write number: 992 Temperature: 0.777778 Total energy: -339.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.843665 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.730 local terms energy: -98.784117 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 992 Temperature: 0.822222 Total energy: -330.269311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.269311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.488308 (E_RNA) where: Base-Base interactions energy: -234.751 where: short stacking energy: -98.583 Base-Backbone interact. energy: 0.304 local terms energy: -96.040984 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -17.554 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: 9 ===================================== Write number: 992 Temperature: 0.866667 Total energy: -317.822678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.822678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.947439 (E_RNA) where: Base-Base interactions energy: -229.951 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.942 local terms energy: -87.339366 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 992 Temperature: 0.911111 Total energy: -324.051400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.051400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.752071 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.481 local terms energy: -86.739468 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 992 Temperature: 0.955556 Total energy: -290.247506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.247506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.481576 (E_RNA) where: Base-Base interactions energy: -204.267 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.235 local terms energy: -86.162161 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 992 Temperature: 1.000000 Total energy: -270.112093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.112093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768692 (E_RNA) where: Base-Base interactions energy: -186.197 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.779 local terms energy: -96.228552 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 993 Temperature: 0.600000 Total energy: -393.196919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.245551 (E_RNA) where: Base-Base interactions energy: -276.377 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.001 local terms energy: -118.741721 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 993 Temperature: 0.644444 Total energy: -375.617216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617216 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.782 local terms energy: -106.828887 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -24.732 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: 3, replica: 10 ===================================== Write number: 993 Temperature: 0.688889 Total energy: -356.547758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.547758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.809347 (E_RNA) where: Base-Base interactions energy: -250.867 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.042 local terms energy: -111.900585 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 6.262 (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: 6 ===================================== Write number: 993 Temperature: 0.733333 Total energy: -350.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.317758 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.151 local terms energy: -92.618794 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -16.312 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: 4 ===================================== Write number: 993 Temperature: 0.777778 Total energy: -329.061334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.061334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.375362 (E_RNA) where: Base-Base interactions energy: -231.020 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.137 local terms energy: -98.217707 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -16.379 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: 6, replica: 9 ===================================== Write number: 993 Temperature: 0.822222 Total energy: -314.343916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.343916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.395352 (E_RNA) where: Base-Base interactions energy: -225.266 where: short stacking energy: -84.378 Base-Backbone interact. energy: -0.722 local terms energy: -88.406948 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -16.709 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: 2 ===================================== Write number: 993 Temperature: 0.866667 Total energy: -322.848874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.848874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.073907 (E_RNA) where: Base-Base interactions energy: -234.700 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.451 local terms energy: -87.922736 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -15.078 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: 3 ===================================== Write number: 993 Temperature: 0.911111 Total energy: -320.405626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.301927 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -98.139 Base-Backbone interact. energy: 0.996 local terms energy: -84.342225 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.896 (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: 7 ===================================== Write number: 993 Temperature: 0.955556 Total energy: -291.963870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.963870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.195612 (E_RNA) where: Base-Base interactions energy: -211.466 where: short stacking energy: -82.628 Base-Backbone interact. energy: 2.594 local terms energy: -85.298209 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 993 Temperature: 1.000000 Total energy: -265.752499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.752499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.782056 (E_RNA) where: Base-Base interactions energy: -188.522 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.591 local terms energy: -85.243625 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 994 Temperature: 0.600000 Total energy: -386.381981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.381981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.382617 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.002 local terms energy: -117.953140 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 994 Temperature: 0.644444 Total energy: -373.403779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.403779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.650062 (E_RNA) where: Base-Base interactions energy: -263.244 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.526 local terms energy: -109.880176 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -24.619 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: 10 ===================================== Write number: 994 Temperature: 0.688889 Total energy: -351.565398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.565398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.114560 (E_RNA) where: Base-Base interactions energy: -252.449 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.335 local terms energy: -105.329858 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -28.838 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: 4, replica: 6 ===================================== Write number: 994 Temperature: 0.733333 Total energy: -345.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.444957 (E_RNA) where: Base-Base interactions energy: -254.798 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.072 local terms energy: -90.575414 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -16.495 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: 994 Temperature: 0.777778 Total energy: -317.867939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.867939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881694 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.953 local terms energy: -88.649870 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -14.456 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: 4 ===================================== Write number: 994 Temperature: 0.822222 Total energy: -324.939962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.939962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.164887 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -90.510 Base-Backbone interact. energy: 0.425 local terms energy: -97.639894 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -17.951 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: 2 ===================================== Write number: 994 Temperature: 0.866667 Total energy: -312.155882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.155882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.524921 (E_RNA) where: Base-Base interactions energy: -226.586 where: short stacking energy: -94.758 Base-Backbone interact. energy: -1.084 local terms energy: -84.854594 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -16.723 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: 3 ===================================== Write number: 994 Temperature: 0.911111 Total energy: -307.873689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.696254 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.599 local terms energy: -81.797440 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 994 Temperature: 0.955556 Total energy: -302.945592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.945592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.277421 (E_RNA) where: Base-Base interactions energy: -204.389 where: short stacking energy: -84.914 Base-Backbone interact. energy: 0.110 local terms energy: -98.998630 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -19.560 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: 10, replica: 5 ===================================== Write number: 994 Temperature: 1.000000 Total energy: -269.231690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.231690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.366903 (E_RNA) where: Base-Base interactions energy: -190.327 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.926 local terms energy: -89.950465 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 995 Temperature: 0.600000 Total energy: -386.564508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.688071 (E_RNA) where: Base-Base interactions energy: -269.261 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.044 local terms energy: -118.617455 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 995 Temperature: 0.644444 Total energy: -377.469454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.469454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.488787 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.777 local terms energy: -110.394034 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.556 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: 10 ===================================== Write number: 995 Temperature: 0.688889 Total energy: -343.445857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.445857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.930844 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -99.125 Base-Backbone interact. energy: -0.759 local terms energy: -109.583198 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 6.485 (S_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: 995 Temperature: 0.733333 Total energy: -348.804945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.804945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994559 (E_RNA) where: Base-Base interactions energy: -254.714 where: short stacking energy: -100.537 Base-Backbone interact. energy: 0.298 local terms energy: -94.578382 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -16.836 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: 5, replica: 9 ===================================== Write number: 995 Temperature: 0.777778 Total energy: -320.197159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.197159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.288948 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.754 local terms energy: -86.291705 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -14.143 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: 2 ===================================== Write number: 995 Temperature: 0.822222 Total energy: -324.933737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.933737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.030698 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -97.830 Base-Backbone interact. energy: -1.286 local terms energy: -90.214992 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -16.787 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: 4 ===================================== Write number: 995 Temperature: 0.866667 Total energy: -328.487053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.604157 (E_RNA) where: Base-Base interactions energy: -229.685 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.875 local terms energy: -98.044327 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -22.061 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: 3 ===================================== Write number: 995 Temperature: 0.911111 Total energy: -325.280818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237473 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -96.860 Base-Backbone interact. energy: 5.222 local terms energy: -86.585187 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.957 (S_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: 995 Temperature: 0.955556 Total energy: -297.149217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.149217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.236830 (E_RNA) where: Base-Base interactions energy: -211.450 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.503 local terms energy: -85.284210 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -16.958 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: 5 ===================================== Write number: 995 Temperature: 1.000000 Total energy: -257.221494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.221494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.170785 (E_RNA) where: Base-Base interactions energy: -182.213 where: short stacking energy: -83.913 Base-Backbone interact. energy: 0.435 local terms energy: -86.054446 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 996 Temperature: 0.600000 Total energy: -377.526954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.526954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.658345 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.624 local terms energy: -109.029282 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -24.650 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: 8 ===================================== Write number: 996 Temperature: 0.644444 Total energy: -377.547557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.547557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.199756 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.250 local terms energy: -111.663330 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 996 Temperature: 0.688889 Total energy: -349.493236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.493236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.670471 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -101.679 Base-Backbone interact. energy: 2.630 local terms energy: -94.236248 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -16.468 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: 10 ===================================== Write number: 996 Temperature: 0.733333 Total energy: -341.372647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.372647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.663221 (E_RNA) where: Base-Base interactions energy: -239.880 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.719 local terms energy: -108.064495 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -25.392 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: 5, replica: 2 ===================================== Write number: 996 Temperature: 0.777778 Total energy: -333.059027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394126 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.407 local terms energy: -97.660153 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -19.112 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: 9 ===================================== Write number: 996 Temperature: 0.822222 Total energy: -321.494919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.494919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.711490 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -90.683 Base-Backbone interact. energy: -1.159 local terms energy: -88.389979 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -15.158 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: 3 ===================================== Write number: 996 Temperature: 0.866667 Total energy: -316.327125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.327125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.466278 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -95.682 Base-Backbone interact. energy: 4.680 local terms energy: -89.802077 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 1.139 (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: 996 Temperature: 0.911111 Total energy: -327.715017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.715017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.758770 (E_RNA) where: Base-Base interactions energy: -232.116 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.892 local terms energy: -94.750730 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -19.089 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: 9, replica: 5 ===================================== Write number: 996 Temperature: 0.955556 Total energy: -267.632310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.632310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.558115 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.702 local terms energy: -99.652690 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 996 Temperature: 1.000000 Total energy: -295.406374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.406374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.565288 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.418 local terms energy: -88.033924 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -18.319 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: 1 ===================================== Write number: 997 Temperature: 0.600000 Total energy: -377.620643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.670219 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.703 local terms energy: -111.286681 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.298 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: 997 Temperature: 0.644444 Total energy: -382.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.081590 (E_RNA) where: Base-Base interactions energy: -270.123 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.005 local terms energy: -112.314364 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 997 Temperature: 0.688889 Total energy: -350.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.466448 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.524 local terms energy: -97.692457 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -17.171 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: 997 Temperature: 0.733333 Total energy: -336.739762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.739762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943437 (E_RNA) where: Base-Base interactions energy: -235.183 where: short stacking energy: -99.813 Base-Backbone interact. energy: -1.079 local terms energy: -100.681697 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -20.791 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: 10 ===================================== Write number: 997 Temperature: 0.777778 Total energy: -335.134162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.956321 (E_RNA) where: Base-Base interactions energy: -230.788 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.049 local terms energy: -111.119283 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 6.822 (S_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: 997 Temperature: 0.822222 Total energy: -323.021595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.568058 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -93.003 Base-Backbone interact. energy: -1.316 local terms energy: -88.702353 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 1.546 (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: 9 ===================================== Write number: 997 Temperature: 0.866667 Total energy: -335.313117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.318420 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.271 local terms energy: -91.503886 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -16.387 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: 4 ===================================== Write number: 997 Temperature: 0.911111 Total energy: -313.652642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.652642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.938203 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.131 local terms energy: -94.311341 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -18.950 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: 9, replica: 5 ===================================== Write number: 997 Temperature: 0.955556 Total energy: -260.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.426137 (E_RNA) where: Base-Base interactions energy: -181.789 where: short stacking energy: -81.502 Base-Backbone interact. energy: -0.788 local terms energy: -88.738191 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 997 Temperature: 1.000000 Total energy: -294.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.743866 (E_RNA) where: Base-Base interactions energy: -199.469 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.202 local terms energy: -95.072936 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -17.720 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: 8 ===================================== Write number: 998 Temperature: 0.600000 Total energy: -389.672787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.672787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.684203 (E_RNA) where: Base-Base interactions energy: -273.523 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.292 local terms energy: -117.254042 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 998 Temperature: 0.644444 Total energy: -379.252886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.252886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.304748 (E_RNA) where: Base-Base interactions energy: -270.562 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.646 local terms energy: -108.096206 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -22.547 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: 6 ===================================== Write number: 998 Temperature: 0.688889 Total energy: -350.329419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.329419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.650784 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.280 local terms energy: -90.655149 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -17.503 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: 2 ===================================== Write number: 998 Temperature: 0.733333 Total energy: -333.156440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.156440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.264739 (E_RNA) where: Base-Base interactions energy: -235.374 where: short stacking energy: -102.492 Base-Backbone interact. energy: -1.000 local terms energy: -96.890773 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -20.052 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: 3 ===================================== Write number: 998 Temperature: 0.777778 Total energy: -324.702581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.222137 (E_RNA) where: Base-Base interactions energy: -241.318 where: short stacking energy: -93.221 Base-Backbone interact. energy: -1.287 local terms energy: -82.855932 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 998 Temperature: 0.822222 Total energy: -338.721252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.721252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951100 (E_RNA) where: Base-Base interactions energy: -238.109 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.067 local terms energy: -106.774914 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -25.712 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: 7, replica: 4 ===================================== Write number: 998 Temperature: 0.866667 Total energy: -311.378666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.378666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.492727 (E_RNA) where: Base-Base interactions energy: -221.323 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.935 local terms energy: -89.234580 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -18.757 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: 9 ===================================== Write number: 998 Temperature: 0.911111 Total energy: -321.081112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.081112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110154 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -89.747 Base-Backbone interact. energy: -0.684 local terms energy: -82.610542 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 998 Temperature: 0.955556 Total energy: -293.643141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.643141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.889375 (E_RNA) where: Base-Base interactions energy: -209.497 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.676 local terms energy: -84.634487 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 998 Temperature: 1.000000 Total energy: -268.920937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.920937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389600 (E_RNA) where: Base-Base interactions energy: -180.585 where: short stacking energy: -76.879 Base-Backbone interact. energy: -1.495 local terms energy: -97.532859 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 999 Temperature: 0.600000 Total energy: -383.161059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.167921 (E_RNA) where: Base-Base interactions energy: -273.088 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.355 local terms energy: -110.945745 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 999 Temperature: 0.644444 Total energy: -344.881898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.177779 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -100.462 Base-Backbone interact. energy: 1.109 local terms energy: -91.577546 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -17.776 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: 999 Temperature: 0.688889 Total energy: -368.758842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.758842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.797850 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.602 local terms energy: -106.074482 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -22.766 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: 999 Temperature: 0.733333 Total energy: -323.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.501067 (E_RNA) where: Base-Base interactions energy: -236.063 where: short stacking energy: -90.063 Base-Backbone interact. energy: -1.075 local terms energy: -87.362509 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 1.320 (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: 999 Temperature: 0.777778 Total energy: -333.613921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.613921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.841256 (E_RNA) where: Base-Base interactions energy: -233.799 where: short stacking energy: -98.632 Base-Backbone interact. energy: 0.485 local terms energy: -100.898638 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 999 Temperature: 0.822222 Total energy: -325.687413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.687413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.704776 (E_RNA) where: Base-Base interactions energy: -229.646 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.677 local terms energy: -95.381752 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -19.241 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: 7, replica: 10 ===================================== Write number: 999 Temperature: 0.866667 Total energy: -334.409168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.409168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.494431 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.141 local terms energy: -96.337967 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 7.085 (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: 7 ===================================== Write number: 999 Temperature: 0.911111 Total energy: -285.364756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.364756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.662864 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.470 local terms energy: -89.721503 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -21.988 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: 9 ===================================== Write number: 999 Temperature: 0.955556 Total energy: -313.549262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.549262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.613987 (E_RNA) where: Base-Base interactions energy: -228.004 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.987 local terms energy: -84.687206 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 999 Temperature: 1.000000 Total energy: -258.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.650209 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.413 local terms energy: -88.977334 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 1000 Temperature: 0.600000 Total energy: -386.130561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172065 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.004 local terms energy: -111.953214 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 1000 Temperature: 0.644444 Total energy: -350.239582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.239582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.517792 (E_RNA) where: Base-Base interactions energy: -261.256 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.611 local terms energy: -89.873219 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -16.246 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: 3, replica: 1 ===================================== Write number: 1000 Temperature: 0.688889 Total energy: -369.023426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.121559 (E_RNA) where: Base-Base interactions energy: -266.691 where: short stacking energy: -98.322 Base-Backbone interact. energy: -0.937 local terms energy: -101.493694 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -21.469 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: 1000 Temperature: 0.733333 Total energy: -321.606216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.606216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.335668 (E_RNA) where: Base-Base interactions energy: -238.216 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.713 local terms energy: -83.520433 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 1000 Temperature: 0.777778 Total energy: -328.323905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.323905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446995 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -93.523 Base-Backbone interact. energy: -0.740 local terms energy: -91.471909 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 1000 Temperature: 0.822222 Total energy: -324.868125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.868125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921663 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.338 local terms energy: -88.929936 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -18.236 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: 10 ===================================== Write number: 1000 Temperature: 0.866667 Total energy: -313.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.304606 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.159 local terms energy: -95.860172 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 8.002 (S_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: 1000 Temperature: 0.911111 Total energy: -306.758155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.758155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.187590 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -87.065 Base-Backbone interact. energy: 3.575 local terms energy: -96.216733 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -21.391 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: 9 ===================================== Write number: 1000 Temperature: 0.955556 Total energy: -308.596596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.596596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.639016 (E_RNA) where: Base-Base interactions energy: -219.646 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.692 local terms energy: -88.300658 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -16.406 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: 10, replica: 5 ===================================== Write number: 1000 Temperature: 1.000000 Total energy: -264.332215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.380094 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -84.983 Base-Backbone interact. energy: 1.945 local terms energy: -91.213693 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 1001 Temperature: 0.600000 Total energy: -388.389822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.389822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.426478 (E_RNA) where: Base-Base interactions energy: -274.949 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.416 local terms energy: -116.068605 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 1001 Temperature: 0.644444 Total energy: -374.075391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.075391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.081467 (E_RNA) where: Base-Base interactions energy: -266.867 where: short stacking energy: -103.688 Base-Backbone interact. energy: -1.633 local terms energy: -105.581013 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -22.697 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: 1001 Temperature: 0.688889 Total energy: -350.278309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.278309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.805664 (E_RNA) where: Base-Base interactions energy: -256.730 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.532 local terms energy: -93.543723 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.527 (S_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: 1001 Temperature: 0.733333 Total energy: -331.092001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.641396 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.353 local terms energy: -86.007721 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 1001 Temperature: 0.777778 Total energy: -332.798234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.852609 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.333 local terms energy: -97.027693 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -20.112 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: 1001 Temperature: 0.822222 Total energy: -323.334321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.334321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.101044 (E_RNA) where: Base-Base interactions energy: -229.503 where: short stacking energy: -96.800 Base-Backbone interact. energy: -0.015 local terms energy: -100.923395 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 1001 Temperature: 0.866667 Total energy: -322.541554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.541554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582211 (E_RNA) where: Base-Base interactions energy: -229.210 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.411 local terms energy: -92.961204 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -14.172 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: 9 ===================================== Write number: 1001 Temperature: 0.911111 Total energy: -313.471610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.471610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.532472 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -91.483 Base-Backbone interact. energy: -1.915 local terms energy: -84.601023 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -15.033 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: 9, replica: 7 ===================================== Write number: 1001 Temperature: 0.955556 Total energy: -299.764438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.764438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.825542 (E_RNA) where: Base-Base interactions energy: -218.860 where: short stacking energy: -84.641 Base-Backbone interact. energy: -1.447 local terms energy: -79.518312 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -21.060 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: 10, replica: 5 ===================================== Write number: 1001 Temperature: 1.000000 Total energy: -263.547841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.547841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.695973 (E_RNA) where: Base-Base interactions energy: -184.654 where: short stacking energy: -82.107 Base-Backbone interact. energy: -0.577 local terms energy: -88.980128 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.600000 for this replica: moves confirmed at first: 1462338 moves confirmed later: 1500397 all moves confirmed: 2962735 percent of confirmed moves: 2.962735 current total energy: -377.998502 recalc. total energy: -377.998502 replica 1 ended at temp. level: 2, temp: 0.644444 for this replica: moves confirmed at first: 1724007 moves confirmed later: 1828086 all moves confirmed: 3552093 percent of confirmed moves: 3.552093 current total energy: -370.376775 recalc. total energy: -370.376775 replica 6 ended at temp. level: 3, temp: 0.688889 for this replica: moves confirmed at first: 1778192 moves confirmed later: 1876578 all moves confirmed: 3654770 percent of confirmed moves: 3.654770 current total energy: -337.215903 recalc. total energy: -337.215903 replica 3 ended at temp. level: 4, temp: 0.733333 for this replica: moves confirmed at first: 1627662 moves confirmed later: 1689379 all moves confirmed: 3317041 percent of confirmed moves: 3.317041 current total energy: -313.866389 recalc. total energy: -313.866389 replica 10 ended at temp. level: 5, temp: 0.777778 for this replica: moves confirmed at first: 1705675 moves confirmed later: 1786583 all moves confirmed: 3492258 percent of confirmed moves: 3.492258 current total energy: -321.141295 recalc. total energy: -321.141295 replica 4 ended at temp. level: 6, temp: 0.822222 for this replica: moves confirmed at first: 1622098 moves confirmed later: 1737483 all moves confirmed: 3359581 percent of confirmed moves: 3.359581 current total energy: -316.444877 recalc. total energy: -316.444877 replica 2 ended at temp. level: 7, temp: 0.866667 for this replica: moves confirmed at first: 1583656 moves confirmed later: 1685246 all moves confirmed: 3268902 percent of confirmed moves: 3.268902 current total energy: -297.099664 recalc. total energy: -297.099664 replica 9 ended at temp. level: 8, temp: 0.911111 for this replica: moves confirmed at first: 1692355 moves confirmed later: 1831273 all moves confirmed: 3523628 percent of confirmed moves: 3.523628 current total energy: -279.167577 recalc. total energy: -279.167577 replica 7 ended at temp. level: 9, temp: 0.955556 for this replica: moves confirmed at first: 1782087 moves confirmed later: 1884415 all moves confirmed: 3666502 percent of confirmed moves: 3.666502 current total energy: -267.031626 recalc. total energy: -267.031626 replica 5 ended at temp. level: 10, temp: 1.000000 for this replica: moves confirmed at first: 1954844 moves confirmed later: 2082380 all moves confirmed: 4037224 percent of confirmed moves: 4.037224 current total energy: -228.162792 recalc. total energy: -228.162792 out arg RESULTS//1/A_C_rest_4-7b0e239d_01 Time of doing 1000000 iterations: 3447.809 seconds